4 results found Sort:

nwchemgit
nwchem nwchemgit
171
534
other
42
NWChem: Open Source High-Performance Computational Chemistry
nwchem chemistry hartree-fock quantum-chemistry parallel-computing molecular-simulation computational-chemistry density-functional-theory electronic-structure-calculations
Created 2017-11-19
31,283 commits to master branch, last one 3 days ago
merzlab
QUICK merzlab
48
169
mpl-2.0
8
QUICK: A GPU-enabled ab intio quantum chemistry software package
gpu cuda chemistry hartree-fock gpu-acceleration quantum-chemistry parallel-computing computational-chemistry density-functional-theory electronic-structure-calculations
Created 2019-02-25
3,900 commits to master branch, last one 3 days ago
electronic-structure
SIRIUS electronic-structure
44
139
bsd-3-clause
16
Domain specific library for electronic structure calculations
gpu mpi cuda lapw rocm planewave full-potential pseudopotential density-functional-theory electronic-structure-calculations
Created 2015-10-16
8,854 commits to develop branch, last one 11 days ago
santoshkumarradha
pysktb santoshkumarradha
9
50
gpl-3.0
5
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
ase dft python physics quantum pymatgen topology condensed hamiltonian slater-koster tight-binding band-structure electronic-structure computational-physics topological-insulator topological-insulators atomic-simulation-environment electronic-structure-calculations
Created 2020-04-12
91 commits to master branch, last one about a year ago