new

Get trending papers in your email inbox!

Subscribe

Daily Papers

byAK and the research community

Apr 22

Fisher Curvature Scaling at Critical Points: An Exact Information-Geometric Exponent from Periodic Boundary Conditions

We study the scalar curvature of the Fisher information metric on the microscopic coupling-parameter manifold of lattice spin models at criticality. For a d-dimensional lattice with periodic boundary conditions and n = L^d sites, the Fisher manifold has m = d cdot n dimensions (one per bond), and we find |R(J_c)| sim n^{d_R} with d_R = (dν+ 2η)/(dν+ η), where ν and η are the correlation-length and anomalous-dimension critical exponents. For 2D Ising (ν= 1, η= 1/4), this predicts d_R = 10/9, confirmed by exact transfer-matrix computations (L = 6--9: d_R = 1.1115 pm 0.0002) and multi-seed MCMC through L = 24. For 3D Ising (ν= 0.630, η= 0.0363), the prediction d_R = 1.019 is consistent with MCMC on L^3 tori up to L = 10 (power-law fit: d_R = 1.040). For 2D Potts q = 3 (predicted 33/29 approx 1.138), FFT-MCMC through L = 40 shows d_eff oscillating non-monotonically around sim 1.20, consistent with O(1/(ln L)^2) logarithmic corrections. For q = 4 (predicted 22/19), effective exponents oscillate with strong logarithmic corrections. The Ricci decomposition identity R_3 = -R_1/2, R_4 = -R_2/2 holds to 5--6 digits for all models. This exponent is distinct from Ruppeiner thermodynamic curvature and reflects the collective geometry of the growing Fisher manifold. We provide falsification criteria and predictions for additional universality classes.

  • 1 authors
·
Mar 8

CFDBench: A Large-Scale Benchmark for Machine Learning Methods in Fluid Dynamics

In recent years, applying deep learning to solve physics problems has attracted much attention. Data-driven deep learning methods produce fast numerical operators that can learn approximate solutions to the whole system of partial differential equations (i.e., surrogate modeling). Although these neural networks may have lower accuracy than traditional numerical methods, they, once trained, are orders of magnitude faster at inference. Hence, one crucial feature is that these operators can generalize to unseen PDE parameters without expensive re-training.In this paper, we construct CFDBench, a benchmark tailored for evaluating the generalization ability of neural operators after training in computational fluid dynamics (CFD) problems. It features four classic CFD problems: lid-driven cavity flow, laminar boundary layer flow in circular tubes, dam flows through the steps, and periodic Karman vortex street. The data contains a total of 302K frames of velocity and pressure fields, involving 739 cases with different operating condition parameters, generated with numerical methods. We evaluate the effectiveness of popular neural operators including feed-forward networks, DeepONet, FNO, U-Net, etc. on CFDBnech by predicting flows with non-periodic boundary conditions, fluid properties, and flow domain shapes that are not seen during training. Appropriate modifications were made to apply popular deep neural networks to CFDBench and enable the accommodation of more changing inputs. Empirical results on CFDBench show many baseline models have errors as high as 300% in some problems, and severe error accumulation when performing autoregressive inference. CFDBench facilitates a more comprehensive comparison between different neural operators for CFD compared to existing benchmarks.

  • 3 authors
·
Sep 13, 2023

Modeling transport in weakly collisional plasmas using thermodynamic forcing

How momentum, energy, and magnetic fields are transported in the presence of macroscopic gradients is a fundamental question in plasma physics. Answering this question is especially challenging for weakly collisional, magnetized plasmas, where macroscopic gradients influence the plasma's microphysical structure. In this paper, we introduce thermodynamic forcing, a new method for systematically modeling how macroscopic gradients in magnetized or unmagnetized plasmas shape the distribution functions of constituent particles. In this method, we propose to apply an anomalous force to those particles inducing the anisotropy that would naturally emerge due to macroscopic gradients in weakly collisional plasmas. We implement thermodynamic forcing in particle-in-cell (TF-PIC) simulations using a modified Vay particle pusher and validate it against analytic solutions of the equations of motion. We then carry out a series of simulations of electron-proton plasmas with periodic boundary conditions using TF-PIC. First, we confirm that the properties of two electron-scale kinetic instabilities -- one driven by a temperature gradient and the other by pressure anisotropy -- are consistent with previous results. Then, we demonstrate that in the presence of multiple macroscopic gradients, the saturated state can differ significantly from current expectations. This work enables, for the first time, systematic and self-consistent transport modeling in weakly collisional plasmas, with broad applications in astrophysics, laser-plasma physics, and inertial confinement fusion.

  • 2 authors
·
Apr 18, 2025

LifeGPT: Topology-Agnostic Generative Pretrained Transformer Model for Cellular Automata

The Game of Life (Life), a well known algorithm within the broader class of cellular automata (CA), exhibits complex emergent dynamics, with extreme sensitivity to initial conditions. Modeling and predicting such intricate behavior without explicit knowledge of the system's underlying topology presents a significant challenge, motivating the development of algorithms that can generalize across various grid configurations and boundary conditions. We develop a decoder-only generative pretrained transformer model to solve this problem, showing that our model can simulate Life on a toroidal grid with no prior knowledge on the size of the grid, or its periodic boundary conditions (LifeGPT). LifeGPT is topology-agnostic with respect to its training data and our results show that a GPT model is capable of capturing the deterministic rules of a Turing-complete system with near-perfect accuracy, given sufficiently diverse training data. We also introduce the idea of an `autoregressive autoregressor' to recursively implement Life using LifeGPT. Our results pave the path towards true universal computation within a large language model (LLM) framework, synthesizing of mathematical analysis with natural language processing, and probing AI systems for situational awareness about the evolution of such algorithms without ever having to compute them. Similar GPTs could potentially solve inverse problems in multicellular self-assembly by extracting CA-compatible rulesets from real-world biological systems to create new predictive models, which would have significant consequences for the fields of bioinspired materials, tissue engineering, and architected materials design.

  • 2 authors
·
Sep 3, 2024

Analytical simulations of the resonant transmission of electrons in a closed nanocircuit for terahertz applications where a tunneling junction is shunted by a metallic nanowire

Earlier, in the CINT program at Los Alamos National Laboratory, we focused ultrafast mode-locked lasers on the tip-sample junction of a scanning tunneling microscope to generate currents at hundreds of harmonics of the laser pulse repetition frequency. Each harmonic has a signal-to-noise ratio of 20 dB with a 10-dB linewidth of only 3 Hz. Now we model closed quantum nanocircuits with rectangular, triangular, or delta-function barrier, shunted by a beryllium filament for quasi-coherent electron transport over mean-free paths as great as 68 nm. The time-independent Schrödinger equation is solved with the boundary conditions that the wavefunction and its derivative are continuous at both connections. These four boundary conditions are used to form a four-by-four complex matrix equation with only zeros in the right-hand column vector which is required to have a non-trivial solution with each of the closed nanocircuits. Each model has four parameters: (1) the barrier length, (2) the height and shape of the barrier, (3) the length of the pre-barrier, and (4) the electron energy. Any three of these may be specified and then the fourth is varied to bring the determinant to zero to find the solutions on lines or surfaces in the space defined by the four parameters. First, we use a simplistic model having a rectangular barrier. The second model has a triangular barrier as a first approximation to field emission, and we are considering applying this approach for a self-contained nanoscale extension of our earlier effort to generate the harmonics at Los Alamos. The third model has a delta-function barrier, and the fourth model is an extension of the first one where the width of the rectangular barrier is varied inversely with its height.

  • 1 authors
·
Oct 24, 2023

Crystal Diffusion Variational Autoencoder for Periodic Material Generation

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

  • 5 authors
·
Oct 12, 2021

Dynamical phase diagram of synchronization in one dimension: universal behavior from Edwards-Wilkinson to random deposition through Kardar-Parisi-Zhang

Synchronization in one dimension displays generic scale invariance with universal properties previously observed in surface kinetic roughening and the wider context of the Kardar-Parisi-Zhang (KPZ) universality class. This has been established for phase oscillators and also for some limit-cycle oscillators, both in the presence of columnar (quenched) disorder and of time-dependent noise, by extensive numerical simulations, and has been analytically motivated by continuum approximations in the strong oscillator coupling limit. The robustness and the precise boundaries in parameter space for such critical behavior remain unclear, however, which may preclude further developments, including the extension of these results to higher dimensions and the experimental observation of nonequilibrium criticality in synchronizing (e.g.~electronic or chemical) oscillators. We here present complete numerical phase diagrams of one-dimensional synchronization, including saturation times and values, but, most importantly, also dynamical features giving insight into the gradual emergence of synchronous dynamics, based on systems of phase oscillators with either type of randomness. In the absence of synchronization, the dynamics evolves as expected for random deposition (for time-dependent noise) or linear growth (for columnar disorder), while a crossover from Edwards-Wilkinson to Kardar-Parisi-Zhang behavior (with the corresponding type of randomness) is observed as the randomness strength, or the nonoddity of the coupling among oscillators, is increased in the synchronous region -- their combined effect being partially captured by the so-called KPZ coupling. The distortion of scaling due to phase slips near the desynchronization boundary, a feature that is likely to play a role in experimental contexts, is also discussed.

  • 2 authors
·
Apr 6

Meta Learning of Interface Conditions for Multi-Domain Physics-Informed Neural Networks

Physics-informed neural networks (PINNs) are emerging as popular mesh-free solvers for partial differential equations (PDEs). Recent extensions decompose the domain, applying different PINNs to solve the equation in each subdomain and aligning the solution at the interface of the subdomains. Hence, they can further alleviate the problem complexity, reduce the computational cost, and allow parallelization. However, the performance of the multi-domain PINNs is sensitive to the choice of the interface conditions for solution alignment. While quite a few conditions have been proposed, there is no suggestion about how to select the conditions according to specific problems. To address this gap, we propose META Learning of Interface Conditions (METALIC), a simple, efficient yet powerful approach to dynamically determine the optimal interface conditions for solving a family of parametric PDEs. Specifically, we develop two contextual multi-arm bandit models. The first one applies to the entire training procedure, and online updates a Gaussian process (GP) reward surrogate that given the PDE parameters and interface conditions predicts the solution error. The second one partitions the training into two stages, one is the stochastic phase and the other deterministic phase; we update a GP surrogate for each phase to enable different condition selections at the two stages so as to further bolster the flexibility and performance. We have shown the advantage of METALIC on four bench-mark PDE families.

  • 4 authors
·
Oct 23, 2022

Phemenological Modelling of a Group of Eclipsing Binary Stars

Phenomenological modeling of variable stars allows determination of a set of the parameters, which are needed for classification in the "General Catalogue of Variable Stars" and similar catalogs. We apply a recent method NAV ("New Algol Variable") to eclipsing binary stars of different types. Although all periodic functions may be represented as Fourier series with an infinite number of coefficients, this is impossible for a finite number of the observations. Thus one may use a restricted Fourier series, i.e. a trigonometric polynomial (TP) of order s either for fitting the light curve, or to make a periodogram analysis. However, the number of parameters needed drastically increases with decreasing width of minimum. In the NAV algorithm, the special shape of minimum is used, so the number of parameters is limited to 10 (if the period and initial epoch are fixed) or 12 (not fixed). We illustrate the NAV method by application to a recently discovered Algol-type eclipsing variable 2MASS J11080308-6145589 (in the field of previously known variable star RS Car) and compare results to that obtained using the TP fits. For this system, the statistically optimal number of parameters is 44, but the fit is still worse than that of the NAV fit. Application to the system GSC 3692-00624 argues that the NAV fit is better than the TP one even for the case of EW-type stars with much wider eclipses. Model parameters are listed.

  • 3 authors
·
Sep 17, 2015

Topological Materials for Near-Field Radiative Heat Transfer

Topological materials provide a platform that utilizes the geometric characteristics of structured materials to control the flow of waves, enabling unidirectional and protected transmission that is immune to defects or impurities. The topologically designed photonic materials can carry quantum states and electromagnetic energy, benefiting nanolasers or quantum photonic systems. This article reviews recent advances in the topological applications of photonic materials for radiative heat transfer, especially in the near field. When the separation distance between media is considerably smaller than the thermal wavelength, the heat transfer exhibits super-Planckian behavior that surpasses Planck's blackbody predictions. Near-field thermal radiation in subwavelength systems supporting surface modes has various applications, including nanoscale thermal management and energy conversion. Photonic materials and structures that support topological surface states show immense potential for enhancing or suppressing near-field thermal radiation. We present various topological effects, such as periodic and quasi-periodic nanoparticle arrays, Dirac and Weyl semimetal-based materials, structures with broken global symmetries, and other topological insulators, on near-field heat transfer. Also, the possibility of realizing near-field thermal radiation in such topological materials for alternative thermal management and heat flux guiding in nano-scale systems is discussed based on the existing technology.

  • 7 authors
·
Jun 6, 2024

Lagrangian PINNs: A causality-conforming solution to failure modes of physics-informed neural networks

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

  • 3 authors
·
May 5, 2022

Solving Navier-Stokes Equations Using Data-free Physics-Informed Neural Networks With Hard Boundary Conditions

In recent years, Physics-Informed Neural Networks (PINNs) have emerged as a powerful and robust framework for solving nonlinear differential equations across a wide range of scientific and engineering disciplines, including biology, geophysics, astrophysics and fluid dynamics. In the PINN framework, the governing partial differential equations, along with initial and boundary conditions, are encoded directly into the loss function, enabling the network to learn solutions that are consistent with the underlying physics. In this work, we employ the PINN framework to solve the dimensionless Navier-Stokes equations for three two-dimensional incompressible, steady, laminar flow problems without using any labeled data. The boundary and initial conditions are enforced in a hard manner, ensuring they are satisfied exactly rather than penalized during training. We validate the PINN predicted velocity profiles, drag coefficients and pressure profiles against the conventional computational fluid dynamics (CFD) simulations for moderate to high values of Reynolds number (Re). It is observed that the PINN predictions show good agreement with the CFD results at lower Re. We also extend our analysis to a transient condition and find that our method is equally capable of simulating complex time-dependent flow dynamics. To quantitatively assess the accuracy, we compute the L_2 normalized error, which lies in the range O(10^{-4}) - O(10^{-1}) for our chosen case studies.

  • 4 authors
·
Nov 18, 2025

Uncertainty quantification in a mechanical submodel driven by a Wasserstein-GAN

The analysis of parametric and non-parametric uncertainties of very large dynamical systems requires the construction of a stochastic model of said system. Linear approaches relying on random matrix theory and principal componant analysis can be used when systems undergo low-frequency vibrations. In the case of fast dynamics and wave propagation, we investigate a random generator of boundary conditions for fast submodels by using machine learning. We show that the use of non-linear techniques in machine learning and data-driven methods is highly relevant. Physics-informed neural networks is a possible choice for a data-driven method to replace linear modal analysis. An architecture that support a random component is necessary for the construction of the stochastic model of the physical system for non-parametric uncertainties, since the goal is to learn the underlying probabilistic distribution of uncertainty in the data. Generative Adversarial Networks (GANs) are suited for such applications, where the Wasserstein-GAN with gradient penalty variant offers improved convergence results for our problem. The objective of our approach is to train a GAN on data from a finite element method code (Fenics) so as to extract stochastic boundary conditions for faster finite element predictions on a submodel. The submodel and the training data have both the same geometrical support. It is a zone of interest for uncertainty quantification and relevant to engineering purposes. In the exploitation phase, the framework can be viewed as a randomized and parametrized simulation generator on the submodel, which can be used as a Monte Carlo estimator.

  • 4 authors
·
Oct 26, 2021

Cybloids - Creation and Control of Cybernetic Colloids

Colloids play an important role in fundamental science as well as in nature and technology. They have had a strong impact on the fundamental understanding of statistical physics. For example, colloids have helped to obtain a better understanding of collective phenomena, ranging from phase transitions and glass formation to the swarming of active Brownian particles. Yet the success of colloidal systems hinges crucially on the specific physical and chemical properties of the colloidal particles, i.e. particles with the appropriate characteristics must be available. Here we present an idea to create particles with freely selectable properties. The properties might depend, for example, on the presence of other particles (hence mimicking specific pair or many-body interactions), previous configurations (hence introducing some memory or feedback), or a directional bias (hence changing the dynamics). Without directly interfering with the sample, each particle is fully controlled and can receive external commands through a predefined algorithm that can take into account any input parameters. This is realized with computer-controlled colloids, which we term cybloids - short for cybernetic colloids. The potential of cybloids is illustrated by programming a time-delayed external potential acting on a single colloid and interaction potentials for many colloids. Both an attractive harmonic potential and an annular potential are implemented. For a single particle, this programming can cause subdiffusive behavior or lend activity. For many colloids, the programmed interaction potential allows to select a crystal structure at wish. Beyond these examples, we discuss further opportunities which cybloids offer.

  • 4 authors
·
Aug 1, 2024

Analyzing black-hole ringdowns II: data conditioning

Time series data from observations of black hole ringdown gravitational waves are often analyzed in the time domain by using damped sinusoid models with acyclic boundary conditions. Data conditioning operations, including downsampling, filtering, and the choice of data segment duration, reduce the computational cost of such analyses and can improve numerical stability. Here we analyze simulated damped sinsuoid signals to illustrate how data conditioning operations, if not carefully applied, can undesirably alter the analysis' posterior distributions. We discuss how currently implemented downsampling and filtering methods, if applied too aggressively, can introduce systematic errors and skew tests of general relativity. These issues arise because current downsampling and filtering methods do not operate identically on the data and model. Alternative downsampling and filtering methods which identically operate on the data and model may be achievable, but we argue that the current operations can still be implemented safely. We also show that our preferred anti-alias filtering technique, which has an instantaneous frequency-domain response at its roll-off frequency, preserves the structure of posterior distributions better than other commonly used filters with transient frequency-domain responses. Lastly, we highlight that exceptionally long data segments may need to be analyzed in cases where thin lines in the noise power spectral density overlap with central signal frequencies. Our findings may be broadly applicable to any analysis of truncated time domain data with acyclic boundary conditions.

  • 3 authors
·
Oct 3, 2024

Symmetries and Asymptotically Flat Space

The construction of a theory of quantum gravity is an outstanding problem that can benefit from better understanding the laws of nature that are expected to hold in regimes currently inaccessible to experiment. Such fundamental laws can be found by considering the classical counterparts of a quantum theory. For example, conservation laws in a quantum theory often stem from conservation laws of the corresponding classical theory. In order to construct such laws, this thesis is concerned with the interplay between symmetries and conservation laws of classical field theories and their application to asymptotically flat spacetimes. This work begins with an explanation of symmetries in field theories with a focus on variational symmetries and their associated conservation laws. Boundary conditions for general relativity are then formulated on three-dimensional asymptotically flat spacetimes at null infinity using the method of conformal completion. Conserved quantities related to asymptotic symmetry transformations are derived and their properties are studied. This is done in a manifestly coordinate independent manner. In a separate step a coordinate system is introduced, such that the results can be compared to existing literature. Next, asymptotically flat spacetimes which contain both future as well as past null infinity are considered. Asymptotic symmetries occurring at these disjoint regions of three-dimensional asymptotically flat spacetimes are linked and the corresponding conserved quantities are matched. Finally, it is shown how asymptotic symmetries lead to the notion of distinct Minkowski spaces that can be differentiated by conserved quantities.

  • 1 authors
·
Mar 16, 2020

Multi-mode Pulsations in AGB Stars: Insights from 3D RHD CO5BOLD Simulations

Stars on the AGB can exhibit acoustic pulsation modes of different radial orders, along with non-radial modes. These pulsations are essential to the mass-loss process and influence the evolutionary pathways of AGB stars. P-L relations serve as a valuable diagnostic for understanding stellar evolution along the AGB. 3D RHD simulations provide a powerful tool for investigating pulsation phenomena driven by convective processes and their non-linear coupling with stellar oscillations. We investigate multi-mode pulsations in AGB stars using advanced 3D 'star-in-a-box' simulations with the CO5BOLD code. Signatures of these multi-mode pulsations were weak in our previous 3D models. Our focus is on identifying and characterising the various pulsation modes, examining their persistence and transitions, and comparing the results with 1D model predictions and observational data where applicable. We produced a new model grid comprising AGB stars with current masses of 0.7, 0.8, and 1,M_{odot}. Fourier analysis was applied to dynamic, time-dependent quantities to extract dominant pulsation modes and their corresponding periods. Additionally, wavelet transforms were employed to identify mode-switching behaviour over time. The models successfully reproduce the P-L sequences found in AGB stars. Mode-switching phenomena are found in both the models and wavelet analyses of observational data, allowing us to infer similarities in the underlying pulsation dynamics. These 3D simulations highlight the natural emergence of multi-mode pulsations, including both radial and non-radial modes, driven by the self-consistent interplay of convection and oscillations. Our findings underscore the value of 3D RHD models in capturing the non-linear behaviour of AGB pulsations, providing insights into mode switching, envelope structures, and potential links to episodic mass-loss events.

  • 3 authors
·
Feb 17, 2025

Parabolic-elliptic and indirect-direct simplifications in chemotaxis systems driven by indirect signalling

Singular limits for the following indirect signalling chemotaxis system align* \left\{ array{lllllll} \partial_t n = \Delta n - \nabla \cdot (n \nabla c ) & in \Omega\times(0,\infty) , \varepsilon \partial_t c = \Delta c - c + w & in \Omega\times(0,\infty), \varepsilon \partial_t w = \tau \Delta w - w + n & in \Omega\times (0,\infty), \partial_\nu n = \partial_\nu c = \partial_\nu w = 0, &on \partial\Omega\times (0,\infty) %(n,c,w)_{t=0} = (n_0,c_0,w_0) & on \Omega, array \right. align* are investigated. More precisely, we study parabolic-elliptic simplification, or PES, varepsilonto 0^+ with fixed tau>0 up to the critical dimension N=4, and indirect-direct simplification, or IDS, (varepsilon,tau)to (0^+,0^+) up to the critical dimension N=2. These are relevant in biological situations where the signalling process is on a much faster time scale compared to the species diffusion and all interactions. Showing singular limits in critical dimensions is challenging. To deal with the PES, we carefully combine the entropy function, an Adam-type inequality, the regularisation of slow evolution, and an energy equation method to obtain strong convergence in representative spaces. For the IDS, a bootstrap argument concerning the L^p-energy function is devised, which allows us to obtain suitable uniform bounds for the singular limits. Moreover, in both scenarios, we also present the convergence rates, where the effect of the initial layer and the convergence to the critical manifold are also revealed.

  • 4 authors
·
Aug 2, 2025

Ferromagnetic ordering in mazelike stripe liquid of a dipolar six-state clock model

We present a comprehensive numerical study of a six-state clock model with a long-range dipolar type interaction. This model is motivated by the ferroelectric orders in the multiferroic hexagonal manganites. At low temperatures, trimerization of local atomic structures leads to six distinct but energetically degenerate structural distortion, which can be modeled by a six-state clock model. Moreover, the atomic displacements in the trimerized state further produce a local electric polarization whose sign depends on whether the clock variable is even or odd. These induced electric dipoles, which can be modeled by emergent Ising degrees of freedom, interact with each other via long-range dipolar interactions. Extensive Monte Carlo simulations are carried out to investigate low temperature phases resulting from the competing interactions. Upon lowering temperature, the system undergoes two Berezinskii-Kosterlitz-Thouless (BKT) transitions, characteristic of the standard six-state clock model in two dimensions. The dipolar interaction between emergent Ising spins induces a first-order transition into a ground state characterized by a three-fold degenerate stripe order. The intermediate phase between the discontinuous and the second BKT transition corresponds to a maze-like hexagonal liquid with short-range stripe ordering. Moreover, this intermediate phase also exhibits an unusual ferromagnetic order with two adjacent clock variables occupying the two types of stripes of the labyrinthine pattern.

  • 3 authors
·
Dec 12, 2024

Rise and Fall of Anderson Localization by Lattice Vibrations: A Time-Dependent Machine Learning Approach

The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fr\"ohlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum acoustics, emphasizing the wave nature of lattice vibrations, has enabled the exploration of previously uncharted territories of electron-lattice interaction not accessible with conventional tools such as perturbation theory. In this context, our agenda here is two-fold. First, we showcase the application of machine learning methods to categorize various interaction regimes within the subtle interplay of electrons and the dynamical lattice landscape. Second, we shed light on a nebulous region of electron dynamics identified by the machine learning approach and then attribute it to transient localization, where strong lattice vibrations result in a momentary Anderson prison for electronic wavepackets, which are later released by the evolution of the lattice. Overall, our research illuminates the spectrum of dynamics within the Fr\"ohlich model, such as transient localization, which has been suggested as a pivotal factor contributing to the mysteries surrounding strange metals. Furthermore, this paves the way for utilizing time-dependent perspectives in machine learning techniques for designing materials with tailored electron-lattice properties.

  • 4 authors
·
May 27, 2024

Unified Micromechanics Theory of Composites

We consider the matrix composite materials (CM) of either random (statistically homogeneous or inhomogeneous), periodic, or deterministic (neither random nor periodic) structures. CMs exhibit linear or nonlinear behavior, coupled or uncoupled multi-physical phenomena, locally elastic, weakly nonlocal (strain gradient and stress gradient), or strongly nonlocal (strain-type and displacement-type, peridynamics) phase properties. A modified Computational Analytical Micromechanics (CAM) approach introduces an exact Additive General Integral Equation (AGIE) for CMs of any structure and phase properties mentioned above. The unified iteration solution of static AGIEs is adapted to the body force with compact support serving as a fundamentally new universal training parameter. The approach also establishes a critical threshold for filtering out unsuitable sub-datasets of effective parameters through a novel Representative Volume Element (RVE) concept, which extends Hill's classical framework. This RVE concept eliminates sample size, boundary layer, and edge effects, making it applicable to CMs of any structure and phase properties, regardless of local or nonlocal, linear or nonlinear. Incorporating this new RVE concept into machine learning and neural network techniques enables the construction of any unpredefined surrogate nonlocal operators. The methodology is structured as a modular, block-based framework, allowing independent development and refinement of software components. This flexible, robust AGIE-CAM framework integrates data-driven, multi-scale, and multi-physics modeling, accelerating research in CM of any microtopology and phase properties considered. The AGIE-CAM framework represents a groundbreaking paradigm shift in the micromechanics of composites, redefining the very philosophy that underpins our understanding of their behavior at the microscopic level.

  • 1 authors
·
Mar 15, 2025

High-order finite element method for atomic structure calculations

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the kappa=pm1 states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10^{-8} Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr\"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

  • 8 authors
·
Jul 11, 2023

From time-series to complex networks: Application to the cerebrovascular flow patterns in atrial fibrillation

A network-based approach is presented to investigate the cerebrovascular flow patterns during atrial fibrillation (AF) with respect to normal sinus rhythm (NSR). AF, the most common cardiac arrhythmia with faster and irregular beating, has been recently and independently associated with the increased risk of dementia. However, the underlying hemodynamic mechanisms relating the two pathologies remain mainly undetermined so far; thus the contribution of modeling and refined statistical tools is valuable. Pressure and flow rate temporal series in NSR and AF are here evaluated along representative cerebral sites (from carotid arteries to capillary brain circulation), exploiting reliable artificially built signals recently obtained from an in silico approach. The complex network analysis evidences, in a synthetic and original way, a dramatic signal variation towards the distal/capillary cerebral regions during AF, which has no counterpart in NSR conditions. At the large artery level, networks obtained from both AF and NSR hemodynamic signals exhibit elongated and chained features, which are typical of pseudo-periodic series. These aspects are almost completely lost towards the microcirculation during AF, where the networks are topologically more circular and present random-like characteristics. As a consequence, all the physiological phenomena at microcerebral level ruled by periodicity - such as regular perfusion, mean pressure per beat, and average nutrient supply at cellular level - can be strongly compromised, since the AF hemodynamic signals assume irregular behaviour and random-like features. Through a powerful approach which is complementary to the classical statistical tools, the present findings further strengthen the potential link between AF hemodynamic and cognitive decline.

  • 3 authors
·
Sep 26, 2017

On the matrices in B-spline collocation methods for Riesz fractional equations and their spectral properties

In this work, we focus on a fractional differential equation in Riesz form discretized by a polynomial B-spline collocation method. For an arbitrary polynomial degree p, we show that the resulting coefficient matrices possess a Toeplitz-like structure. We investigate their spectral properties via their symbol and we prove that, like for second order differential problems, also in this case the given matrices are ill-conditioned both in the low and high frequencies for large p. More precisely, in the fractional scenario the symbol has a single zero at 0 of order α, with α the fractional derivative order that ranges from 1 to 2, and it presents an exponential decay to zero at π for increasing p that becomes faster as α approaches 1. This translates in a mitigated conditioning in the low frequencies and in a deterioration in the high frequencies when compared to second order problems. Furthermore, the derivation of the symbol reveals another similarity of our problem with a classical diffusion problem. Since the entries of the coefficient matrices are defined as evaluations of fractional derivatives of the B-spline basis at the collocation points, we are able to express the central entries of the coefficient matrix as inner products of two fractional derivatives of cardinal B-splines. Finally, we perform a numerical study of the approximation behavior of polynomial B-spline collocation. This study suggests that, in line with non-fractional diffusion problems, the approximation order for smooth solutions in the fractional case is p+2-α for even p, and p+1-α for odd p.

  • 4 authors
·
Jun 28, 2021

Dynamical Excitation as a probe of planetary origins

We present a set of numerical simulations of the dynamical evolution of compact planetary systems migrating in a protoplanetary disk whose inner edge is sculpted by the interaction with the stellar magnetic field, as described in Yu et al. (2023). We demonstrate that the resulting final distribution of neighbouring planet period ratios contains only a small surviving fraction of resonant systems, in accordance with observations. The resulting planetary architectures are largely in place by the end of the protoplanetary disk phase (within a few Myr), and do not require significant later dynamical evolution. The divergence of planetary pairs during gas disk dispersal also leads to the excitation of eccentricities when pairs cross mean motion resonances in a divergent fashion. The resulting distribution of remnant free eccentricities is consistent with the values inferred from the observation of transit durations and transit timing variations. We furthermore demonstrate that this conclusion is not significantly altered by tides, assuming standard values for tidal dissipation in Earth or Neptune-class planets. These results demonstrate that the observed spacing and residual dynamical excitation of compact planetary systems can be reproduced by migration through a protoplanetary disk, as long as the inner disk boundary is modelled as a gradual rollover, instead of a sharp transition. Such an effect can be achieved when the model accounts for the diffusion of the stellar magnetic field into the disk. The resulting divergence of planetary pairs during the magnetospheric rebound phase breaks the resonant chains, resulting in a better match to observations than disk models with more traditional inner boundaries.

  • 4 authors
·
Oct 1, 2025

A Periodic Bayesian Flow for Material Generation

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More recently, Bayesian Flow Networks were introduced to aggregate noisy latent variables, resulting in a variance-reduced parameter space that has been shown to be advantageous for modeling Euclidean data distributions with structural constraints (Song et al., 2023). Inspired by this, we seek to unlock its potential for modeling variables located in non-Euclidean manifolds e.g. those within crystal structures, by overcoming challenging theoretical issues. We introduce CrysBFN, a novel crystal generation method by proposing a periodic Bayesian flow, which essentially differs from the original Gaussian-based BFN by exhibiting non-monotonic entropy dynamics. To successfully realize the concept of periodic Bayesian flow, CrysBFN integrates a new entropy conditioning mechanism and empirically demonstrates its significance compared to time-conditioning. Extensive experiments over both crystal ab initio generation and crystal structure prediction tasks demonstrate the superiority of CrysBFN, which consistently achieves new state-of-the-art on all benchmarks. Surprisingly, we found that CrysBFN enjoys a significant improvement in sampling efficiency, e.g., ~100x speedup 10 v.s. 2000 steps network forwards) compared with previous diffusion-based methods on MP-20 dataset. Code is available at https://github.com/wu-han-lin/CrysBFN.

  • 9 authors
·
Feb 4, 2025