#
kohn-sham
Here are 9 public repositories matching this topic...
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.
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Nov 9, 2021 - Fortran
A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files
python
science
physics
matlab
density-functional-theory
solid-state-physics
hamiltonian
openmx
kohn-sham
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Jan 12, 2021 - C
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
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May 25, 2019 - MATLAB
Real-space grid Density Functional Theory for large systems
grid
density-functional-theory
finite-difference
iterative-methods
conjugate-gradient
lattice
subspace
kohn-sham
equidistant
cartesian
high-order-methods
projector-augmented-wave
eigenvalueproblems
wave-functions
full-potential
single-particle
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Apr 27, 2021 - Fortran
A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.
dft
chemistry
density-functional-theory
density
quantum-chemistry
potential
quantum-physics
kohn-sham
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Aug 14, 2021 - Fortran
Solves nonlinear Kohn-Sham equation for the neutral atom.
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Jun 1, 2021 - Roff
Simulation Package for Ab-initio Real-space Calculations. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021000546
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May 13, 2021 - C
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