shanghui Goto Github PK

deeperwin

DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing when optimizing wave functions for multiple nuclear geometries and the usage of pre-trained neural network weights to accelerate optimization.

deeph-pack

Deep neural networks for density functional theory Hamiltonian.

fhi-aims_benchmark

The tests for the FHI-aims.

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

mcci

Monte Carlo Configuration Interaction program

molgw

Small but accurate many-body perturbation theory calculations of the electronic structure of molecules

molscript

The MolScript program produces publication-quality images of macromolecular 3D structures.

phonopy

Phonon code

shanghui.github.com

my git blog

slater_condon

Files for the Slater-Condon paper 2013

swqcqc

wyj.github.io