diff --git "a/-dFIT4oBgHgl3EQf9CsF/content/tmp_files/load_file.txt" "b/-dFIT4oBgHgl3EQf9CsF/content/tmp_files/load_file.txt" new file mode 100644--- /dev/null +++ "b/-dFIT4oBgHgl3EQf9CsF/content/tmp_files/load_file.txt" @@ -0,0 +1,1258 @@ +filepath=/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf,len=1257 +page_content='A Quantum Monte Carlo study of the structural, energetic, and magnetic properties of two-dimensional (2D) H and T phase VSe2 Daniel Wines,1, a) Juha Tiihonen,2 Kayahan Saritas,3 Jaron Krogel,3 and Can Ataca4, b) 1)Materials Science and Engineering Division, National Institute of Standards and Technology (NIST), Gaithersburg, MD 20899 2)Department of Physics, Nanoscience Center, University of Jyväskylä, P.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='O.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Box 35, Finland 3)Material Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 4)Department of Physics, University of Maryland Baltimore County, Baltimore MD 21250 (Dated: 30 January 2023) Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe2, with conflicting results throughout the literature.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' These discrepancies in magnetic properties between both phases (T and H phase) of 2D VSe2 are most likely due to the structural parameters being coupled to the magnetic properties.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Specifically, both phases have a close lattice match and similar total energies, which makes it difficult to determine which phase is being observed experimentally.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In this study, we used a combination of density functional theory (DFT), highly accurate diffusion Monte Carlo (DMC) and a surrogate Hessian line-search optimization technique to resolve the previously reported discrepancy in structural parameters and relative phase stability.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' With DMC accuracy, we determined the freestanding geometry of both phases and constructed a phase diagram.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Our findings demonstrate the successes of the DMC method coupled with the surrogate Hessian structural optimization technique when applied to a 2D magnetic system.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' I.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' INTRODUCTION One of the most promising two-dimensional (2D) mag- netic materials that has been extensively studied experimen- tally and theoretically is 2D VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Similar to other 2D tran- sition metal dichalcogenides (such as MoS2)1, VSe2 exists in two phases, the T (octahedral phase (1T)-centered honey- combs) phase which is metallic and the H (the trigonal pris- matic phase (2H)-hexagonal honeycombs, see Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 1) phase which is semiconducting.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Several experimental and theoret- ical studies have controversially claimed near-room tempera- ture ferromagnetism in VSe2, with conflicting results through- out the literature.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Density functional theory (DFT) along with classical Monte Carlo simulations have been used to obtain a) b) 1T-VSe2 2H-VSe2 FIG.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Top and side view of the atomic structure of monolayer VSe2 in the a) 1T and b) 2H phase.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' a)Electronic mail: daniel.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='wines@nist.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='gov b)Electronic mail: ataca@umbc.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='edu an estimate of the Curie temperature of H-VSe2 (291 K)2, but the model Ising Hamiltonian used did not take into account the magnetic anisotropy energies, which are essential for an accu- rate estimation of the Curie temperature of a 2D lattice.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The Curie temperature of multilayered 2D H-VSe2 has been ex- perimentally measured to be 425 K, with the ferromagnetism softening as the thickness of the sample increases3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Addi- tionally, the experimental Curie temperature for monolayer T- VSe2 has ranged from 300 K to 470 K4,5 depending on which substrate is used (MoS2, graphite, SiO2-coated silicon).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The experimental magnetization of T-VSe2 has also been met with controversy, with values of 15 µB and 5 µB (per formula unit) being reported from two separate studies4,6.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Insight has also been reported with regards to how the ferromagnetism is en- hanced with defects, molecular adsorption and the choice of substrate for VSe24,5,7.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' A wide range of values have also been reported for the charge density wave (CDW) transition tem- perature for T-VSe2, ranging from 120 K to 350 K3,6,8–10.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' These discrepancies in the electronic and magnetic proper- ties of either phase of 2D VSe2 arise from the structural pa- rameters of each phase being coupled closely to the magnetic and electronic properties and the external factors (substrates, defects) of the individual samples.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' One example of this has been a reported discrepancy on which phase (T or H) is en- ergetically more favorable.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Both the T and H phases have a close lattice match and similar total energies, which makes it difficult to determine which phase is being observed experi- mentally.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Recently, it has been reported experimentally that the T phase is favored for bulk VSe2, but with dimension- ality decrease, the H phase is favored3,11.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' It has also been reported that a T-to-H phase transition can be realized by ther- mal annealing11.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This same structural phase transition has even been reported by applying a biaxial strain of ≈ 3 % (from calculated results)7,11,12.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Researchers have proposed that this lattice strain can be induced by the mismatch that occurs from arXiv:2301.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='11404v1 [cond-mat.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='str-el] 26 Jan 2023 b C aC a bb2 putting 2D VSe2 on a substrate7,12.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' From a computational perspective, results for VSe2 depend heavily on which methodology is employed.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In most cases, DFT with an empirical Hubbard correction (+U) for corre- lated electrons is used13.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For example, if the U correction is applied for T and H-VSe2, the T phase is more energetically favorable, while if no U correction is applied, the H phase is more favorable14.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In addition to the discrepancies in re- sults calculated with DFT+U, results between van der Waals (vdW) corrected functionals and hybrid functionals are also inconclusive14 in terms of predicting the relative phase stabil- ity.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In order to alleviate the uncertainty in DFT methods, more sophisticated methods can be used such as Diffusion Monte Carlo (DMC)15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' DMC is a correlated, many-body electronic structure method that has demonstrated success for the elec- tronic and magnetic properties of a variety of bulk and 2D systems16–24.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This method has a weaker dependence on the starting density functional and U parameter and can success- fully achieve results with an accuracy beyond the DFT+U15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Due to the fact that T and H-VSe2 have structural parame- ters that are coupled to their electronic and magnetic proper- ties, it makes it difficult to produce conclusive results that rely solely on DFT or DFT+U.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For this reason, we employed our recently developed energy-based surrogate Hessian method for structural optimization with stochastic electronic structure theories (such as DMC)22 to obtain the geometry of T and H-VSe2 with DMC accuracy, resulting in high-accuracy bond lengths that resolve previous functional dependent structural discrepancies.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' After obtaining an accurate geometry for both structures, we constructed a phase diagram between T and H- VSe2 using DMC calculated energies and obtained accurate magnetic properties of each structure.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The accurate estimates for lattice geometry, relative phase energy and the DMC phase diagram assist in clarifying previously inconclusive theoreti- cal and experimental results regarding T and H phase VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For full details of the computational methods used, see the Supporting Information (SI).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' As an initial starting point for our study, we performed benchmarking DFT and DFT+U calculations using a variety of density functionals (local density approximation (LDA)25, Perdew-Burke-Ernzerhof (PBE)26, and strongly constrained and appropriately normed (SCAN)27 meta-GGA functionals, see SI for more details) and the Vienna Ab initio Simulation Package (VASP) code for monolayer T-VSe2 and H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The goal of these simulations were to assess how sensitive the relative energy between the T and H phase is with re- spect to functional and material geometry.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Another goal of these simulations was to benchmark the structural parameters of each material with respect to several density functionals.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' It is advantageous to perform these reference calculations with VASP and PAW pseudopotentials as a precursor to the more expensive DMC calculations due to the fact that they require a much smaller cutoff energy and are more cost effective for a large number of simulations.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' It is important to note that for all DFT and DMC simulations, we assumed a ferromag- netic ground state for both T and H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Although recent reports have suggested that T-VSe2 could be experimentally paramagnetic3, we infer that this paramagnetism can be in- duced by magnetic anisotropy.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In addition, the modeling of paramagnetism with computational methods imposes a great challenge, which is why we focus on the freestanding ferro- magnetic ground states of both phases.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' A more robust treat- ment of the magnetic structure can be explored in future work, but is beyond the scope of this work which primarily focuses on determining the geometric structure and phase stability of 2D T and H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2 we present a comprehensive look at the difference in total energy between T-VSe2 and H-VSe2, using several DFT functionals under different geometric constraints.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We performed these calculations for a variety of U values in three different ways: fully relaxing the structure at each value of U (Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2 a) ), fixing the lattice and atomic positions to the U = 0 eV relaxed geometry of that particular functional and cal- culating the static energy at each value of U (Fig 2 b)), fixing the lattice to the U = 0 eV relaxed geometry of that particular functional and relaxing just the atomic positions at each value of U (Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2 c)).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The results in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2 indicate that there is a significant disagreement between DFT functionals, U value used, and material geometries, with all three factors playing a significant role in the energy difference between T and H phase.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Specifically, regardless of relaxation method, all bare (no U correction) SCAN, PBE, and PBEsol functionals pre- dict H favorable, while bare LDA predicts T favorable.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For all functionals, there is a critical value of U that reverses the relative phase stability, which is dependent on functional and relaxation method.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The SCAN functional with a U correction predicts T phase favorable, with larger energy differences.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' As seen in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2, the trends in the relative phase stability be- tween Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2 b) and c) are nearly identical, but significantly vary from Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' a).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This implies that the density functional is strongly coupled to material geometry, but the lattice constant change has more of an effect on phase stability than atomic positions and bond distances.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This is most prevalent for higher U values (> 2 eV), where the relaxed geometry changes more drastically with U.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The interrelated nature of the material’s geometry, density functional, and value of U are reasons to seek out higher levels of theory beyond DFT/DFT+U such as DMC to accurately determine the optimal geometry and rela- tive energy between the phases of 2D VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The relaxed lattice constants, V-Se distances, and T - H en- ergies from Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2 a) are presented in Table I and Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 3, along with additional VASP reference calculations performed with the vdW corrected functionals (PBE-D228, PBE-D329, SCAN+rvv1030).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The DMC computed parameters are also given for comparison in Table I and Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 3 (more discussion to follow).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We observe a ≈ 7 % variability in lattice constant across the different methods for T-VSe2 and a ≈ 4 % variabil- ity in lattice constant across the different methods for H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Between both phases, we observe a ≈ 3 % variability in V-Se distance (dV−Se).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Most strikingly, the energy difference be- tween the T and H phases (ET−H) drastically varies depend- ing on the material geometry and computational methodology, ranging from -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='2 eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' to 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06 eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='. Due to the fact that a strain-induced phase transition has been reported be- tween T- and H-VSe27,11,12, we decided to perform additional VASP benchmarking calculations that involved the applica- 3 0 1 2 3 4 U (eV) 0 1 2 3 4 U (eV) 0 1 2 3 4 U (eV) 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='6 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='4 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='3 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='2 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1 0 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1 T - H Energy (eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=') 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='3 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='2 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1 0 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 T - H Energy (eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=') 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='3 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='2 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1 0 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 T - H Energy (eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=') PBE LDA SCAN PBESOL Full relaxation Fixed lattice/relaxed positions Fixed lattice/positions a) b) c) FIG.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Relative (T - H) energy between T and H phase 2D VSe2 as a function of U parameter for several density functionals and methods of atomic relaxation: a) fully relaxing the structure, b) fixing the lattice and atomic positions to the U = 0 eV relaxed geometry of that particular functional and calculating the static energy, c) fixing the lattice to the U = 0 eV relaxed geometry of that particular functional and relaxing just the atomic positions.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The dotted line indicates 0 eV.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' TABLE I.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Tabulated results for lattice constant, V-Se distance, and relative energy (T - H) for both T and H phase 2D VSe2 for several computational methods.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' DMC error bars (standard error about the mean) are included in parenthesis.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' T-VSe2 H-VSe2 Method a (Å) dV−Se (Å) a (Å) dV−Se (Å) ET−H (eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=') PBE 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='336 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='489 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='333 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='502 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='045 PBE+U=2 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='435 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='526 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='364 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='520 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='008 LDA 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='228 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='438 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='229 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='445 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='026 LDA+U=2 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='277 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='455 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='266 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='464 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='045 SCAN 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='387 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='486 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='329 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='486 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='045 SCAN+U=2 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='462 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='524 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='353 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='502 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='202 PBEsol 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='262 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='458 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='272 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='471 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='013 PBEsol+U=2 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='323 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='483 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='301 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='487 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='025 PBE-D2 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='323 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='484 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='318 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='496 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='010 PBE-D3 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='315 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='485 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='319 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='497 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='042 SCAN+rvv10 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='379 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='481 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='319 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='482 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='051 DMC 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='414(12) 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='505(7) 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='335(8) 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='503(5) 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06(2) tion of tensile and compressive strain for each monolayer.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We performed these calculations for PBE, SCAN, and LDA (with U = 0 eV and U = 2 eV), starting from the U = 0 eV geom- etry for each functional.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The resulting equations of state are depicted in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' As seen in the figure, the equation of state and resulting strain-induced phase transition is entirely dependent on the functional and U value, with no consistent trend.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The strong sensitivity of each monolayer with respect to geometry and functional are grounds for using a higher-order method such as DMC to obtain a statistically accurate estimate of the lattice parameters and relative energy between phases.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Prior to performing the DMC/line-search calculations, we op- timized our nodal surface (orbitals selected for DFT wave- function generation).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Since DMC has the zero-variance prop- erty, it means that as the trial wave function approaches the 4 ET-H - ET-H (DMC)(eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=') dV-Se - dV-Se (DMC) (Å) dV-Se - dV-Se (DMC) (Å) a - aDMC (Å) a - aDMC (Å) T-VSe2 H-VSe2 a) b) c) FIG.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' A summary of the deviation of the geometric properties rel- ative to the DMC calculated geometric properties for a) T-VSe2 and b) H-VSe2 and c) the the deviation of T - H energy relative to the DMC calculated T - H energy for a variety of DFT functionals (U = 2 eV), where the DMC error bar (standard error about the mean) is represented by the red bars.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' exact ground state, the statistical fluctuations in the energy reduce to zero15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Although there have been instances where various sophisticated methods have been used to optimize the nodal surface31–34, we employed the PBE+U approach, where the Hubbard (U) value was used as a variational parameter to optimize the nodal surface using DMC (similar to other successful DMC studies of magnetic materials16,20,21,24,35–37).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We performed these calculations for both T and H-VSe2 (24 atom supercells), where we tuned the U value from (1 to 4) eV while creating the trial wavefunction and computed the DMC energy.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The results of these calculations are depicted in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S4, where we observe that U = 2 eV yields the lowest energy for both phases.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' It is important to note that for the H phase, the DMC energies for U = 1 and U = 2 eV are statistically identical.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Based on this, we created the trial wavefunction us- ing PBE+U (U = 2 eV) for all subsequent DMC calculations within the surrogate Hessian line-search for both phases (all 52 DMC energy evaluations).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Since we obtained an optimal U value of 2 eV for both materials, we focused our DFT+U benchmarking efforts more on U = 2 eV (Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 3, Fig 5, Table I, Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 2, Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S3).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Based on the DMC line-search results, we determined ac- curate bounds on the lattice parameter (a) and off-plane dis- placement of Se (z), within an error tolerance of 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='018 Å or lower for both parameters.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This translates to within ≈ 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5% accuracy in a parameter set of a and dV−Se with 95% con- fidence.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Convergence (absence of significant displacements 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='45 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='50 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='55 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='60 V-Se distance (˚A) T-phase H-phase Fit eqm.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (T) Fit eqm.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (H) LS eqm.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (T) LS eqm.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (H) 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='2 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='3 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='4 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='6 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='7 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='8 Lattice constant (˚A) −2459.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 −2459.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 −2458.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 Energy/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (eV) PES (T) PES (H) FIG.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 4.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (Top) The phase diagram of 2D VSe2 in terms of a and dV−Se.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The phase boundary (solid line, black) is estimated from bicubic fits.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' To assure quality of the fits, the estimated ±0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='01 eV error contours (dotted line) and the minima from the fits (’x’) and the line-search (’o’) are all well separated.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (Bottom) Slices of the PES at dV−Se = 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='505 Å.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' outside of the error tolerance) was achieved after two parallel line-search iterations for both phases.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This convergence is il- lustrated in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S5, where the convergence of the parameter offsets of a and z and the convergence of the total energy per f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' are depicted for both T and H phase 2D VSe2 for the ini- tial DFT relaxed structure (1) and both subsequent iterations of DMC (2 - 3).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In addition, the final energy of both of the fitted structures (square points) are given.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The final geometric parameters and relative phase energies determined with DMC are given in Table I and Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For T-VSe2, we determined a lattice constant of 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='414(12) Å and a V-Se distance of 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='505(7) Å .' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For H-VSe2, we determined a lattice constant of 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='335(8) Å and a V-Se distance of 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='503(5) Å .' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The DMC finite-size extrapolated energy difference (T H) between the two phases was determined to be 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06(2) eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=', indicating that in freestanding form at the equilibrium geometry, H-VSe2 is favored over T-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' When comparing these DMC results to the other DFT functionals in Table I and Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 3, it is clear that very few DFT functionals can repro- duce the DMC results for lattice constant, V-Se distance and relative energy difference.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The SCAN functional comes the closest to reproducing all three simultaneous DMC values, but still falls slightly short for the V-Se distances of both phases and the lattice constant of T-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The fact that SCAN+U successfully predicts the structural properties (for H-VSe2) and the fact that SCAN+rvv10 produces an energy difference closest to the average DMC energy difference for both phases loosely implies that a simultaneous description of correlated magnetism and vdW interactions are both needed to correctly represent the physics of VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Experimental measurements of 5 the lattice constant and V-Se distance of freestanding mono- layer VSe2 are scarce and often times dependent on external factors such as the substrate (more discussion to follow) and sample preparation technique4,5,38,39.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' However, Chen et al.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='38 have recently reported a lattice constant of 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='4 Å for thin films of T-VSe2 and Liu et al.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='39 have recently reported a lattice constant of 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='3 Å for epitaxially grown monolayer H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Both of these measured values are in excellent agreement with our DMC computed lattice constants.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Additionally, we deter- mined the near-equilibrium PES of both T and H 2D VSe2 with DMC accuracy, which are both depicted in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S6.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The phase diagram presented in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 4 is based on similar fits to data, where the z displacement has been remapped to dV−Se.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This DMC phase diagram can directly be compared to the energy vs.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' strain DFT benchmarking calculations in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S3, which emphasizes the need for an accurate representation of the phase boundary between the two phases.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The freestand- ing geometries of both T and H lie in the energetic H phase, but a slice of the phase diagram along dV−Se = 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='505 Å in- dicates that the T phase becomes favorable over H at biaxial strain of a ≳ 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 Å.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This implies that in freestanding form, once T-VSe2 is positively strained at least ≈ 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 %, T phase is favored over H.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Alternatively, if freestanding H-VSe2 is pos- itively strained at least ≈ 5 %, T phase is also favored over H This strain can easily be accomplished by placing mono- layer VSe2 on a substrate with significant lattice mismatch.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In fact, this type of mismatch has been reported to alter the mate- rial properties4,5,40,41, significantly contributing to the contro- versies of T and H-VSe2 (for energetic favorability, magnetic properties).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Whether or not the changes in energetic favorabil- ity or magnetic properties with respect to the substrate are due to lattice mismatch or more complicated interactions between the substrate and the monolayer remains to be answered and is beyond the scope of this work, which has focused solely on the freestanding forms of T and H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' However, such cal- culations can be employed for future work using higher order methods such as DMC.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The proximity of the phase boundary between T and H phase (Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 4) is emphasized by the small en- ergy difference between the two phases (0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06(2) eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=', at the equilibrium geometry) between the two curves.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Since this en- ergy difference is so close to room temperature (≈ 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='024 eV), this implies that a process such as thermal annealing can eas- ily induce a phase transition.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In fact, recently it was demon- strated that a structural phase transition of multilayer VSe2 from T to H occurs through annealing at 650 K, along with a metal-insulator transition11.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' To gain a deeper understanding of the magnetic properties of 2D T and H-VSe2, we extracted the spin densities (using a trial wavefunction at U = 2 eV and 24 atom supercell at the final equilibrium geometry predicted by DMC/line-search).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The spin density isosurfaces of each phase (ρup - ρdown) are depicted in the insets of Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 5 a) and c) for T-VSe2 and H- VSe2 respectively.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For both phases, we observe the V atoms are highly spin-polarized, while the Se atoms are slightly an- tiparallel with respect to the V atoms.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For more calculation details regarding spin density, see SI.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We went on to plot the radial averaged spin densities as a function of distance, separately for V and Se for T and H-VSe2 (depicted in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 5 a) - d)).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This allows us to view the spa- tial variations in spin density.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Additionally, we benchmarked these V and Se radially averaged densities with PBE+U (U = 2 eV) using NC pseudopotentials at the equilibrium geom- etry (the calculation required to create the trial WF for the subsequent DMC runs).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' As seen in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 5 a) and c), there is a substantial difference in the V spin density between DMC and PBE+U (U = 2 eV) for both T and H phase.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This same substantial difference between DMC and PBE+U also occurs for the total charge density.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This discrepancy is most preva- lent near the radial density peak (peak of d orbital) and can be attributed to the fact that DFT functionals (even with the added Hubbard correction) tend to delocalize and unsuccess- fully capture 3d orbitals.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This large discrepancy in the spin densities highlights the need for more accurate, many-body computational methodologies for correlated materials such as VSe2, where DFT fails.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In contrast, there is closer agreement between the DMC and PBE+U spin densities for Se in T and H-VSe2 (see Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 5 b) and d).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Finally, we estimated the site-averaged atomic magnetic moments per V and Se for both T and H phase by integrating the DMC and PBE+U spin densities depicted in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 5.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' At the DMC level, we estimated a magnetic moment of 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06(2) µB for V and -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='09(2) µB for Se in T-VSe2 and a magnetic mo- ment of 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='02(1) µB for V and -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='14(1) µB for Se in H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' At the PBE+U (U = 2 eV) level, we estimated a magnetic mo- ment of 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='30 µB for V and -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='12 µB for Se in T-VSe2 and a magnetic moment of 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='40 µB for V and -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 µB for Se in H- VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Consistent with the radial spin density results in Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 5, we find that the DMC and PBE+U magnetic moments for Se are in much closer agreement than for V (for both T and H phase).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' By analyzing the spin densities and obtaining the on-site magnetic moments, we obtain a clear picture of how the magnetization of each ion depends on the computational method used, serving as a benchmark for the magnetic prop- erties of 2D VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In this work, we used a combination of DFT, DMC and a recently developed surrogate Hessian line-search optimiza- tion technique to resolve the previously reported discrepancy in structural parameters and relative phase stability of mono- layer T-VSe2 and H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Using these methods, we deter- mined the lattice constant and V-Se distance (with DMC ac- curacy) to be 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='414(12) Å and 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='505(7) Å respectively for T- VSe2 and 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='335(8) Å and 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='503(5) respectively for H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In addition, we find the relative energy between the phases (T H) to be 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06(2) eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' at the DMC level, indicating that in freestanding form, H-VSe2 is more energetically favorable than T-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We went on to obtain a phase diagram between T and H phase from the PES and determined that a phase tran- sition can be induced by strain or mechanisms such as ther- mal annealing.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Additionally, we benchmarked the magnetic properties such as spin density and on-site magnetic moment for both phases and find substantial differences between DMC and DFT.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The results of this study demonstrate the successes of the DMC method coupled with the surrogate Hessian line- search structural optimization technique when applied to a 2D magnetic system.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The estimates for lattice constant, bond distance, relative phase energy and the extracted structural- 6 a) b) c) d) 4̟r2[ρup - ρdown ] (Ne/Å) 4̟r2[ρup - ρdown ] (Ne/Å) 4̟r2[ρup - ρdown ] (Ne/Å) 4̟r2[ρup - ρdown ] (Ne/Å) T-VSe2 (V) T-VSe2 (Se) H-VSe2 (V) H-VSe2 (Se) r (Å) r (Å) r (Å) r (Å) MV= 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='30 µB MV= 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06(2) µB MV= 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='40 µB MV= 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='02(1) µB MSe= -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='12 µB MSe= -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='09(2) µB MSe= -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 µB MSe= -0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='14(1) µB FIG.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 5.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The radially averaged spin density (ρup - ρdown) as a function of distance, calculated with DMC and PBE+U (U = 2 eV) of a) V and b) Se for 2D T-VSe2 and c) V and d) Se for 2D H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The inset of a) and c) depicts the spin isosurface density of T-VSe2 and H-VSe2 respectively, where the isosurface value was set to 6 x 10−3 e/Å3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The standard error about the mean for DMC is indicated by error bars in blue.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' dependent phase diagram assist in clarifying previously incon- clusive theoretical and experimental results regarding T and H phase VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' II.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' CODE AVAILABILITY STATEMENT Software packages mentioned in the article can be found at https://github.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='com/usnistgov/jarvis.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Please note that the use of commercial software (VASP) does not imply recommendation by the National Institute of Standards and Technology.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' III.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' COMPETING INTERESTS The authors declare no competing interests.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' IV.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' ACKNOWLEDGMENTS The authors thank the National Institute of Standards and Technology for funding, computational, and data- management resources.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The authors thank Dr.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Kamal Choudhary and Dr.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Francesca Tavazza for fruitful discus- sions.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We acknowledge grants of computer capacity from the Finnish Grid and Cloud Infrastructure (persistent identi- fier urn:nbn:fi:research-infras-2016072533).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' REFERENCES 1C.' metadata={'source': 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metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Pai, “Modification of monolayer 1t-vse2 by selective deposition of vanadium and tellurium,” AIP Advances 12, 035240 (2022), https://doi.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='org/10.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1063/6.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0001402.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 41D.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Song, Y.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Zhou, M.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Zhang, X.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' He, and X.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Li, “Structural and transport properties of 1t-vse2 single crystal under high pressures,” Frontiers in Ma- terials 8 (2021), 10.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='3389/fmats.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='2021.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='710849.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Supporting Information: A Quantum Monte Carlo study of the structural, energetic, and magnetic properties of two-dimensional (2D) H and T phase VSe2 Daniel Wines,∗,† Juha Tiihonen,‡ Kayahan Saritas,¶ Jaron Krogel,§ and Can Ataca∗,∥ †Materials Science and Engineering Division, National Institute of Standards and Technology (NIST), Gaithersburg, MD 20899 ‡Department of Physics, Nanoscience Center, University of Jyv¨askyl¨a, P.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='O.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Box 35, Finland ¶ Department of Applied Physics, Yale University, New Haven CT 06520 § Material Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 ∥Department of Physics, University of Maryland Baltimore County, Baltimore MD 21250 E-mail: daniel.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='wines@nist.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='gov;' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' ataca@umbc.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='edu Computational Methods Density functional theory (DFT) benchmarks for the T and H phase of 2D VSe2 were per- formed using the Vienna Ab initio Simulation Package (VASP) code with projector aug- mented wave (PAW) pseudopotentials.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='1,2 For these calculations, the local density approxi- S1 arXiv:2301.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='11404v1 [cond-mat.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='str-el] 26 Jan 2023 mation (LDA),3 Perdew-Burke-Ernzerhof (PBE),4 and strongly constrained and appropri- ately normed (SCAN)5 meta-GGA functionals were used with the added Hubbard correction (U)6 to treat the on-site Coulomb interaction of the 3d orbitals of the V atoms.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' At least 20 ˚A of vacuum was given between periodic layers of VSe2 in the c-direction.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In addition, we used a reciprocal grid of 24x24x1 and a kinetic energy cutoff of 400 eV.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Our Quantum Monte Carlo (QMC) simulations used DFT-PBE to generate the trial wavefunction for fixed-node diffusion Monte Carlo (DMC) calculations.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The Quantum Espresso (QE)7 code was used for our DFT calculations to create the trial wavefunction.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' This trial wavefunction was created for the ferromagnetic configuration of 2D VSe2 using different U values with the goal of variationally determining the optimal nodal surface (U value that yields the lowest total energy).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For V, we used norm-conserving (NC) RRKJ (OPT) pseudopotentials8 and for Se, we used NC Burkatzki-Fillipi-Dolg (BFD) pseudopo- tentials.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='9 After testing at the DFT level, a kinetic energy cutoff of 4,080 eV (300 Ry) and a k-grid of 6x6x1 was used (see Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S1 and S2) to generate trial wavefunctions for DMC.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' To accelerate the line-search method convergence for the metallic T phase, we increased the k-grid to 12x12x1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' After the trial wavefunction was generated with DFT, Variational Monte Carlo (VMC) and DMC10,11 calculations were performed using the QMCPACK12,13 code.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The single de- terminant DFT wavefunction is converted into a many-body wavefunction by use of the Jas- trow parameters,14,15 which assist in modeling electron correlation with the goal of reducing the statistical uncertainty in DMC calculations.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='16,17 Up to two-body Jastrow18 correlation functions were included, where the linear method19 was used to minimize the variance and energy of the VMC energies.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The cost function of the variance optimization is 100 % vari- ance minimization and the cost function of the energy optimization is split as 95 % energy minimization and 5 % variance minimization, which has been proven to reduce the uncer- tainty of DMC calculated results.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='16 The Nexus20 software suite was used to automate the DFT-VMC-DMC workflow.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The locality approximation17 was used to evaluate the nonlocal S2 part of the pseudopotentials in DMC and an optimal timestep of 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='01 Ha−1 was determined for DMC simulations due to the fact that it yielded an acceptance ratio greater than 99 % (see Table S1).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' A full summary of the VMC and DMC methods can be found in reference.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='10 The total charge density and spin density was extracted from our DMC calculations.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The spin density is defined as the difference between the spin-up contribution to the total charge density and the spin-down contribution to the total charge density (ρup − ρdown).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We used an extrapolation scheme on the DMC charge densities with the goal of eliminating the bias that occurs from using a mixed estimator.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Since the charge density estimator does not commute with the fixed-node Hamiltonian, the DMC charge density was obtained from a mixed estimator between the pure fixed-node DMC and VMC densities.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The extrapolation formula takes the form:10 ρ1 = 2ρDMC − ρVMC + O[(Φ − ΨT)2] (1) where ρDMC and ρVMC are the DMC and VMC charge densities respectively.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Φ is the trial wavefunction from the DMC Hamiltonian and ΨT is the trial wavefunction from VMC.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In addition, we integrated the DFT+U and DMC spin densities up to a cutoff radius rcut (which we define as 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='34 ˚A , due to the fact that it is approximately half of the V-Se bond distance in 2D T and H-VSe2) in order to estimate the site-averaged atomic magnetic moment per V and Se.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' To obtain these magnetic moments per atom (MA), we sum over the spherically interpolated spin densities: MA = 4π � rcut 0 r2ρs(r)dr ≈ 4π rcut/∆r � i=0 r2 i ρs(ri)∆r (2) where ri is the distance from the center of the atom to a given point on the grid and ∆r is the radial grid size.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' To optimize the structural parameters of both T and H-VSe2 according to the DMC po- tential energy surface (PES), we use a surrogate Hessian accelerated optimization method.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='21 S3 In the method, we consider the PES around equilibrium as the second-order expansion in Wyckoff parameter space, p: E(p) = E0 + 1 2(p − p0)THp(p − p0), (3) where Hp is the Hessian, or the force-constant matrix, E0 is the energy minimum and p0 the energy-minimizing parameters.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Diagonalizing the parameter Hessian, i.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='e.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=', Hp = U TΛU, forms an optimal basis for a conjugate line-search in the parameter space, namely the eigen- vectors U.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The line-searches along U can be conducted in parallel, and ideally, they locate the minimum in just one parallel iteration within the quadratic region.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Here, we conduct the line-search according to a set of 2 parameters: the lattice constant a and the Wyckoff parameter z, which is the unsigned displacement of the Se atoms along the z axis (see Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' 1).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' For reporting purposes, the line-search parameters a and z are remapped to a and d, where d is the V-Se distance.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' In the surrogate Hessian scheme, we obtain a cheap but relatively accurate Hessian from DFT, and use it to the inform line-search on the DMC PES, in particular by providing the search directions.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' We also resample the DFT PES to predict fitting errors.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Thus, we may minimize the computational cost of the DMC runs, while maintaining an error tolerance.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The surrogate DFT PES was based on QE with a 4,080 eV (300 Ry) cutoff using PBE with no DFT+U correction.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The DMC PES was based on DFT-PBE with U = 2 eV orbitals and finite-size extrapolation through supercell sizes of 9 and 24 atoms.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Each line-search was based on a 3rd order polynomial fit and set to contain 7 points, or displaced geometries, totaling 13 energy evaluations per phase, per iteration.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' However, alternative techniques, including (bi)polynomial fitting, were used in some parts to incorporate auxiliary DMC data and ensure convergence to the quadratic region.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Effectively, two parallel line-search iterations for both phases were carried out, and the convergence was claimed in the absence of significant displacements.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S4 a) b) Figure S1: The total energy per atom of the unit cell (3 atoms) of 2D a) T-VSe2 and b) H-VSe2 as a function of plane wave cutoff energy for the norm-conserving pseudopotentials calculated with DFT using the PBE functional at a k-point grid of 6x6x1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The results show a converged cutoff energy of 4,080 eV (300 Ry) for both phases.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' a) b) Figure S2: The total energy per atom of the unit cell (3 atoms) of 2D a) T-VSe2 and b) H-VSe2 as a function of K-point grid for the norm-conserving pseudopotentials calculated with DFT (PBE) at the converged cutoff energy (see Fig.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S1).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The results show a converged k-point grid of 6x6x1 (36) for both monolayers.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The number of K-points was scaled appro- priately to obtain the converged grid depending on the supercell size and shape for all DFT and DMC calculations.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S5 PBE (U = 0) PBE (U = 2) SCAN (U = 0) SCAN (U = 2) 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='45 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='55 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='45 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='55 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='45 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='55 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='45 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='55 18.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='04 18.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 17.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='96 17.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='92 17.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='88 17.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='84 16.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='95 15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='90 15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='85 15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='80 15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='65 15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='75 15.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='70 59.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='90 59.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='85 59.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='80 59.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='75 58.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='70 59.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='65 58.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='10 58.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 57.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='90 57.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='80 57.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='70 57.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='60 Total Energy (eV) Total Energy (eV) Total Energy (eV) Total Energy (eV) Lattice Constant (Å) Lattice Constant (Å) Lattice Constant (Å) Lattice Constant (Å) 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 18.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='04 18.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 17.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='90 17.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='80 Total Energy (eV) Lattice Constant (Å) LDA (U = 0) 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='35 Lattice Constant (Å) LDA (U = 2) 20.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='30 20.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='20 20.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 20.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='10 Total Energy (eV) 20.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 20.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 T H Figure S3: Total energy as a function of lattice strain for T (blue) and H (red) phase 2D VSe2, calculated with various functionals and U values.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Density functionals include LDA, PBE, and SCAN.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S6 Table S1: Tabulated results for the DMC timestep convergence of a 12 atom cell of 2D T-VSe2 and H-VSe2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The acceptance ratio of 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='99 indicates that 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='01 Ha−1 is an appropriate timestep to use for all subsequent DMC simulations.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' T-VSe2 Timestep (Ha−1) DMC Total Energy (Ha) Error (Ha) Acceptance Ratio 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='02 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='730 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='001 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='985 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='01 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='709 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='002 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='994 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='005 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='709 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='003 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='997 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='002 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='702 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='002 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='999 H-VSe2 Timestep (Ha−1) DMC Total Energy (Ha) Error (Ha) Acceptance Ratio 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='02 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='673 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='001 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='985 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='01 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='657 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='002 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='994 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='005 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='654 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='002 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='998 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='002 361.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='657 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='003 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='999 1 2 3 4 U (eV) 2460.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='30 2460.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 2460.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='20 2460.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='15 2460.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='10 2460.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='05 2460.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 2459.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='95 Total Energy (eV/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=') T H Figure S4: DMC calculated total energies of a 24-atom supercell (normalized per formula unit (f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=')) of 2D T (blue) and H (red) phase VSe2 calculated as a function of the U parameter used to variationally determine the optimal trial wave function.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The DMC error bars represent the standard error about the mean.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S7 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 −0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='02 −0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='01 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='01 a (˚A ) 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='5 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 −0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='010 −0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='005 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='000 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='005 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='010 z (˚A ) 1 2 3 Iteration 2459.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='55 2459.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='6 2459.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='65 2459.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='7 E/f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' (eV ) T H Figure S5: The convergence of the a and z parameters and DMC energies per f.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='u.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' for both T (blue) and H (red) phase of 2D VSe2 based on parallel line-search iterations along the DMC PES.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The starting parameters (iteration 1) are from DFT, the zero offset is the mean over iterations 2 and 3, and dotted lines indicate the error tolerances for each case (95 % confidence).' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The DMC energies from respective equilibrium geometries are plotted with 1SEM (one standard error of the mean) uncertainties, with extra squares marking energies from the predicted minimum geometry.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S8 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='50 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='75 4.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 Lattice constant (˚A ) 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='2 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='4 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='6 1.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='8 2.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='0 Z-offset (˚A ) LS eqm .' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Fit eqm .' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' LS # 0 LS # 1 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='25 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='50 3.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='75 4.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 Lattice constant (˚A ) 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='00 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='02 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='04 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='06 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='08 0.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content='10 Figure S6: Contour reconstructions of the DMC PESs (eV) of T (left) and H (right) phases of 2D VSe2 with respect to a and z parameters.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The contours are based on bicubic fits to sparse data, and thus, subject to biases and statistical uncertainties not indicated in the figures.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The markers (’x’ and ’+’) indicate data points from two parallel line-search iterations.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' References (1) Kresse, G.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=';' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Furthm¨uller, J.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Efficient iterative schemes for ab initio total-energy calcu- lations using a plane-wave basis set.' 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'/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' Surrogate Hessian accelerated structural op- timization for stochastic electronic structure theories.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' The Journal of Chemical Physics 2022, 156, 054104.' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'} +page_content=' S11' metadata={'source': '/home/zjlab/wf/langchain-ChatGLM/knowledge_base/-dFIT4oBgHgl3EQf9CsF/content/2301.11404v1.pdf'}