density-functional-theory topic

Plane wave density functional theory using Julia programming language

f-fathurrahman

CodeMirror-SwiftUI is a lightweight wrapper of CodeMirror for macOS and iOS packaged for SwiftUI.

Pictarine

Open-source library for analyzing the results produced by ABINIT

abinit

DFT-FE: Real-space DFT calculations using Finite Elements

dftfeDevelopers

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

diffqc

p4vasp, the VASP Visualization Tool

orest-d

Python package to analyse electron density & electrostatic potential grids

WMD-group

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

william-dawson

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

ajz34

Thermodynamic Phase Diagram Generator

symmy596

Open source graphical interface to various DFT/Quantum chemistry codes

JannickWeisshaupt