electronic-structure-calculations topic

NWChem: Open Source High-Performance Computational Chemistry

nwchemgit

QUICK: A GPU-enabled ab intio quantum chemistry software package

merzlab

Domain specific library for electronic structure calculations

electronic-structure

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

santoshkumarradha

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

aromanro

QuAcK: a software for emerging quantum electronic structure methods

pfloos