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.

Simulation Package for Ab-initio Real-space Calculations

Matlab Simulation Package for Ab-initio Real-space Calculations

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.

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

Real-space grid Density Functional Theory for large systems

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

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

Solves nonlinear Kohn-Sham equation for the neutral atom

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

Spin polarized Kohn-Sham