Pinned Repositories
academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
Active-space-model-for-FeMoco
Active-space-model-for-PClusters
champ
The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.
cigen
Machine learning generation of Slater Determinants in the Configuration Interaction problem
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.
Dice
FHI-aims_benchmark
The tests for the FHI-aims.
shanghui's Repositories
shanghui/Dice
shanghui/academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
shanghui/Active-space-model-for-FeMoco
shanghui/Active-space-model-for-PClusters
shanghui/champ
The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.
shanghui/cigen
Machine learning generation of Slater Determinants in the Configuration Interaction problem
shanghui/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.
shanghui/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
shanghui/FHI-aims_benchmark
The tests for the FHI-aims.
shanghui/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
shanghui/libint
Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
shanghui/molgw
Small but accurate many-body perturbation theory calculations of the electronic structure of molecules
shanghui/MolScript
The MolScript program produces publication-quality images of macromolecular 3D structures.
shanghui/phonopy
Phonon code
shanghui/SWQCQC
shanghui/mcci
Monte Carlo Configuration Interaction program
shanghui/shanghui.github.io
shanghui/slater_condon
Files for the Slater-Condon paper 2013
shanghui/wyj.github.io