Set of quantum chemistry programs and libraries
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Updated
Dec 19, 2020 - Fortran
Set of quantum chemistry programs and libraries
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
Real-time TDDFT for Quantum-Espresso
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
An interface for ELK-Wannier90 calculations
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Implementation of Bardeen and Tersoff-Hamann approximations.
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
Electronic Structure Package with the NEO/APMO implementation
Generalized Extended Broken Symmetry optimization
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.
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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