kohn-sham

There are 2 repositories under kohn-sham topic.

DFTK.jl
JuliaMolSim / DFTK.jl
Density-functional toolkit
electronic-structure density-functional-theory kohn-sham toolkit mathematical-analysis julia plane-wave ab-initio numerical-analysis computational-chemistry materials-science
Language:Julia 398
abinit / abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
ab-initio dfpt kohn-sham mbpt density-functional-theory abinit fortran
Language:Fortran 195
SPARC-X / SPARC
Simulation Package for Ab-initio Real-space Calculations
easy-install electronic-structure hpc kohn-sham massively-parallel real-space aimd large-scale structural-optimization dft-calculations boundary-conditions finite-difference-method
Language:C 63
SPARC-X / M-SPARC
Matlab Simulation Package for Ab-initio Real-space Calculations
dft-calculations electronic-structure kohn-sham matlab rapid-prototyping-framework structural-optimization real-space boundary-conditions finite-difference-method
Language:MATLAB 28
JuDFTteam / aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
high-throughput workflow all-electron electronic-structure judft ab-initio aiida band-structure computational-materials-science condensed-matter-physics density-functional-theory forschungszentrum-juelich kohn-sham magnetism plane-wave spintronics full-potential
Language:Python 13
pulkin / openmx-hks
A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files
openmx science physics solid-state-physics density-functional-theory kohn-sham hamiltonian matlab python
Language:C 12
FLEUR
JuDFTteam / FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave scientific-computing spintronics quantum-materials
Language:Fortran 9
juRS
real-space / juRS
Real-space grid Density Functional Theory for large systems
density-functional-theory lattice cartesian grid equidistant kohn-sham wave-functions finite-difference high-order-methods eigenvalueproblems iterative-methods conjugate-gradient subspace single-particle projector-augmented-wave full-potential
Language:Fortran 5
jwa7 / abFlow
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
molecular-orbital-theory matlab density-functional-theory restricted-hartree-fock kohn-sham
Language:MATLAB 2
lmmentel / vconstr
A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.
chemistry quantum-chemistry quantum-physics dft density-functional-theory density kohn-sham potential
Language:Fortran 1
romz-pl / kohn-sham-atom
Solves nonlinear Kohn-Sham equation for the neutral atom
density-functional-theory kohn-sham simulation
Language:C++ 1
ElsevierSoftwareX / SOFTX_2020_221
Simulation Package for Ab-initio Real-space Calculations. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021000546
kohn-sham electronic-structure real-space density-functional-theory
Language:C
pwborthwick / kspy-uks
Spin polarized Kohn-Sham
kohn-sham spin-polarized gga
Language:Python