Domain specific library for electronic structure calculations
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Updated
May 25, 2024 - C++
Domain specific library for electronic structure calculations
QUICK: A GPU-enabled ab intio quantum chemistry software package
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
NWChem: Open Source High-Performance Computational Chemistry
QuAcK: a software for emerging quantum electronic structure methods
Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
Augmented Plane Waves (both APW and LAPW), band structure computation
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Simple (and slow) integral package for Gaussian basis functions
Matrix classes for matrices that are block-tridiagonal and sparse, and simply "block sparse". These talk together, and furthermore containts an algorithm for inversion of the block-tridiagonal version. Much faster than the numpy and scipy equivalents when a particular matrix is block tridiagonal and large enough.
Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
Electronic structure calculations using Julia
A repository containing tutorials for electronic structure analysis
Script to help start and use ORCA quantum chemistry software
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