Density-functional toolkit

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. Note that questions will NOT be treated on github, please use the ABINIT Forum.

Simulation Package for Ab-initio Real-space Calculations

Matlab Simulation Package for Ab-initio Real-space Calculations

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

A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

Thomas Relativistic Electronic Structure Calculation

Real-space grid Density Functional Theory for large systems

Finite-element single-atom DFT solver and density descriptor toolkit for machine-learned exchange-correlation research

A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.

Solver to compute the groundstate of atoms and ions formulated in the Extended-Kohn-Sham framework.

Simulation Package for Ab-initio Real-space Calculations. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021000546

A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.

Solves nonlinear Kohn-Sham equation for the neutral atom

Spin polarized Kohn-Sham

Self-consistent Kohn-Sham DFT solver for atomic systems with LDA

Python implementation of Density Functional Theory (DFT) for the Helium ground state. Features a radial solver to compare Hartree, Exchange, and Correlation (LDA-PZ81) contributions to the effective potential.

A curated, SEO-friendly knowledge base on Density Functional Theory (DFT) — Hohenberg–Kohn theorems, Kohn–Sham equations, exchange–correlation functionals, and computational chemistry methods. Notes in Markdown with LaTeX math, rendered as a static site via Jekyll + KaTeX on GitHub Pages.