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NWChem: Open Source High-Performance Computational Chemistry

Dftbplus ⭐ 294

DFTB+ general package for performing fast atomistic simulations

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

Thermo_pw ⭐ 47

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Vaspberry ⭐ 39

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

Qe Gipaw ⭐ 28

QE-GIPAW for Quantum-Espresso (official repository)

Basic programs for generating Slater-Koster files for the DFTB-method

QuAcK: a software for emerging quantum electronic structure methods

A massively parallel library for computing the functions of sparse matrices.

Publicrelease_2020 ⭐ 17

FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.

Hfsolver ⭐ 16

Hartree Fock solver

Main repository for the CP-PAW code

Ffr Electronicstructure.jl ⭐ 11

Electronic structure calculations using Julia

Two-Dimensional Finite Difference Hartree-Fock Program

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

Pseudopotential Studio

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