QuAcK: a software for emerging quantum electronic structure methods
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Updated
Jul 2, 2024 - Fortran
QuAcK: a software for emerging quantum electronic structure methods
DFTB+ general package for performing fast atomistic simulations
Main repository for the CP-PAW code
Basic programs for generating Slater-Koster files for the DFTB-method
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
NWChem: Open Source High-Performance Computational Chemistry
A poor man's density functional theory program
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.
A massively parallel library for computing the functions of sparse matrices.
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
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.
QE-GIPAW for Quantum-Espresso (official repository)
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
NWChem: Open Source High-Performance Computational Chemistry
A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic Ammonia Synthesis via Integrated Density Functional Theory and Microkinetic Modeling
A code for evolutionary optimization of PAW datasets especially for high-pressure applications
An experimental codes to do electronic structure calculations using Lagrange basis functions.
A Dyson's Equation Solver for the Zen Computation Framework
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
A Modern DFT + DMFT Computation Framework
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