NWChem: Open Source High-Performance Computational Chemistry

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

Domain specific library for electronic structure calculations

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

QuAcK: a software for emerging quantum electronic structure methods

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

Electronic structure calculations using Julia

Augmented Plane Waves (both APW and LAPW), band structure computation

Simple (and slow) integral package for Gaussian basis functions

Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC

A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

Script to help start and use ORCA quantum chemistry software

A repository containing tutorials for electronic structure analysis

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.

Paper describing the electronic phase transition from a topologically trivial semimetallic phase to nontrivial QSHI phase when thinning down RE-V material to ultrathin limit

Paper describing the role of Aluminum in TiO₂ synthesis, especially in making the phase transition from Anatase to Rutile structure