D3Q + thermal2

Electronic Structure Package with the NEO/APMO implementation

The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

Thomas Relativistic Electronic Structure Calculation

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

Finite Element Solvers for Atomic Structure Calculations

Green's functions quantum transport solver based on ab-initio physical models

LDA+Gutzwiller method implementation with Newton optimization for strongly correlated materials

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

Full public release of large scale and linear scaling DFT code CONQUEST

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

Quantum Espresso usage

Implementation of Bardeen and Tersoff-Hamann approximations.

Visualise magnetic structure /Spin vectors from ELK calculations

An updated version of the VASP2WANNIER90v2 interface

Real-time TDDFT for Quantum-Espresso

Simulates the vibrational spectra of organic molecules such as amino acids, peptides, or nucleic acids using PyVib2's vibrational perturbation theory algorithm with a DFT potential energy surface. Analyzes the vibrational spectra and investigates the effects of different functional groups and conformations.

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

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