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

Thomas Relativistic Electronic Structure Calculation

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