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

Visualise magnetic structure /Spin vectors from ELK calculations

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.

A program to generate norm conserving pseudopotentials for ab-initio calculations

Simple scripts to generate Graphene structure

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

Quantum Espresso usage

Electronic structure code based on gaussian basis sets. The code can perform apart from HF, DFT, RDMFT and some tastes of Optimized Effective Potential Theory.

Implementation of Bardeen and Tersoff-Hamann approximations.

Generalized Extended Broken Symmetry optimization

Thomas Relativistic Electronic Structure Calculation

Electronic Structure Package with the NEO/APMO implementation

A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3

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

Finite Element Solvers for Atomic Structure Calculations

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

An interface for ELK-Wannier90 calculations

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

Real-time TDDFT for Quantum-Espresso

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