Full public release of large scale and linear scaling DFT code CONQUEST
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Updated
Jul 5, 2024 - Fortran
Full public release of large scale and linear scaling DFT code CONQUEST
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Set of quantum chemistry programs and libraries
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Real-time TDDFT for Quantum-Espresso
An interface for ELK-Wannier90 calculations
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
Finite Element Solvers for Atomic Structure Calculations
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
Electronic Structure Package with the NEO/APMO implementation
Implementation of Bardeen and Tersoff-Hamann approximations.
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.
Generalized Extended Broken Symmetry optimization
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.
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