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
LDA+Gutzwiller method implementation with Newton optimization for strongly correlated materials
Visualise magnetic structure /Spin vectors from ELK calculations
Thomas Relativistic Electronic Structure Calculation
Simple scripts to generate Graphene structure
A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.
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.
Electronic Structure Package with the NEO/APMO implementation
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Finite Element Solvers for Atomic Structure Calculations
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
Generalized Extended Broken Symmetry optimization
Implementation of Bardeen and Tersoff-Hamann approximations.
An interface for ELK-Wannier90 calculations
Real-time TDDFT for Quantum-Espresso
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
Add a description, image, and links to the dft topic page so that developers can more easily learn about it.
To associate your repository with the dft topic, visit your repo's landing page and select "manage topics."