NWChem: Open Source High-Performance Computational Chemistry
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Updated
Jun 24, 2024 - Fortran
NWChem: Open Source High-Performance Computational Chemistry
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.
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
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.
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.
An interface for ELK-Wannier90 calculations
A poor man's density functional theory program
Two-Dimensional Finite Difference Hartree-Fock Program
Main repository for the CP-PAW code
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files
Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
Real-space grid Density Functional Theory for large systems
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