Machine-learned XC functionals developed by the Voss group
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Updated
May 13, 2022 - Fortran
Machine-learned XC functionals developed by the Voss group
Generates random density matrix for DFT+U simulations
A Dyson's Equation Solver for the Zen Computation Framework
My own devel version of Quantum-Espresso
A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic Ammonia Synthesis via Integrated Density Functional Theory and Microkinetic Modeling
A Modern DFT + DMFT Computation Framework
A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.
If you want to shift the whole lattice system into any direction or want to put the complex molecule into the defined crystal box without distorting the system ( defined in terms of lattice parameters a,b,c) for any Density Functional theory (DFT) calculation or want to make slab by providing defined vacuum then this will be very useful. This pr…
A real-space electronic structure code
ISC17 SCC application (coding challenge) - miniDFT
Chebyshev propagator for RT-TDDFT module in NWChem
NWChem: Open Source High-Performance Computational Chemistry
Real-space grid Density Functional Theory for large systems
A code for evolutionary optimization of PAW datasets especially for high-pressure applications
An experimental codes to do electronic structure calculations using Lagrange basis functions.
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files
Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Main repository for the CP-PAW code
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