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kohn-sham

Here are 3 public repositories matching this topic...

SPARC-X / SPARC

Simulation Package for Ab-initio Real-space Calculations

hpc portable density-functional-theory large-scale massively-parallel boundary-conditions electronic-structure kohn-sham aimd easy-install finite-difference-method dft-calculations structural-optimization real-space machine-learned-potential

Updated Nov 14, 2024
C

pulkin / openmx-hks

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

Updated Jan 12, 2021
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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

density-functional-theory electronic-structure kohn-sham real-space

Updated May 13, 2021
C

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