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real-space

Here are 4 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 13, 2024
C

SPARC-X / M-SPARC

Matlab Simulation Package for Ab-initio Real-space Calculations

matlab boundary-conditions electronic-structure kohn-sham finite-difference-method rapid-prototyping-framework dft-calculations structural-optimization real-space

Updated Sep 21, 2023
MATLAB

real-space / .github

Profile of Real-Space DFT Developments at Jülich Supercomputing Centre

cplusplus density-functional-theory gpu-computing sparse-matrix hpc-applications electronic-structure green-functions projector-augmented-wave mpi-parallelization real-space tfqmr angstromcube

Updated Aug 3, 2023

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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