awvwgk commited on
Commit
ebf2525
·
verified ·
1 Parent(s): e6a7b77

Mention support for GPU4PySCF

Browse files
Files changed (1) hide show
  1. README.md +4 -2
README.md CHANGED
@@ -90,8 +90,10 @@ License
90
  with the Skala-1.1 exchange-correlation functional. Note that, as
91
  with all density functionals, energy differences are predicted much
92
  more reliably than total energies of individual molecules.
93
- 4. The SCF implementation provided uses PySCF, which runs the
94
- functional on CPU. We also provide a traced version of the Skala-1.1
 
 
95
  functional so that other, more optimized open-source SCF
96
  codes—including GPU-enabled ones—can integrate it into their
97
  pipelines, for instance through GauXC. A compatible fork of GauXC is
 
90
  with the Skala-1.1 exchange-correlation functional. Note that, as
91
  with all density functionals, energy differences are predicted much
92
  more reliably than total energies of individual molecules.
93
+ 4. The SCF implementation provided uses
94
+ [PySCF and GPU4PySCF](https://arxiv.org/abs/2603.14155),
95
+ which runs the functional on CPU and GPU.
96
+ We also provide a traced version of the Skala-1.1
97
  functional so that other, more optimized open-source SCF
98
  codes—including GPU-enabled ones—can integrate it into their
99
  pipelines, for instance through GauXC. A compatible fork of GauXC is