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Conquest Release ⭐ 91

Full public release of large scale and linear scaling DFT code CONQUEST

Vasp2wan90_v2_fix ⭐ 76

An updated version of the VASP2WANNIER90v2 interface

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

Quantum_package ⭐ 30

Set of quantum chemistry programs and libraries

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

Dmftwdft ⭐ 25

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

Periodic_nbo ⭐ 18

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

Ce Tddft ⭐ 18

Real-time TDDFT for Quantum-Espresso

A small and fast Discrete Fourier Transform library

Finite Element Solvers for Atomic Structure Calculations

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Pseudopotential Studio

Openlowdin ⭐ 5

Electronic Structure Package with the NEO/APMO implementation

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