Top 13 density-functional-theory open source projects

Hartree Fock solver

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

In silico chemical library engine for high-accuracy chemical property prediction

Sparse Gaussian Process Potentials

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

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

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

QE-GIPAW for Quantum-Espresso (official repository)

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Domain specific library for electronic structure calculations

Plane wave density functional theory using Julia programming language

QUICK: A GPU-enabled ab intio quantum chemistry software package