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@real-space

Jülich Supercomputing Centre

README.md

Real-Space Density Functional Theory at Jülich Supercomputing Centre

  • AngstromCube: a DFT package for all-electron real-space grid DFT using PAW and tfQMRgpu as Green function solver
  • tfQMRgpu: a GPU library to accelerate linear system solves allowing block-sparsity
  • juRS (archived): a CPU code written in modern Fortran for massively parallel real-space grid DFT loading PAW potentials

Logo of AngstromCube DFT package Logo of tfQMRgpu library Logo of juRS application

Popular repositories

  1. tfQMRgpu tfQMRgpu Public

    A CUDA implementation of the transpose-free Quasi-Minimal Residual method

    C++ 9 1

  2. juRS juRS Public archive

    Real-space grid Density Functional Theory for large systems

    Fortran 5 2

  3. AngstromCube AngstromCube Public

    A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

    C++ 4 2

  4. .github .github Public

    Profile of Real-Space DFT Developments at Jülich Supercomputing Centre

Repositories

Showing 4 of 4 repositories
  • AngstromCube Public

    A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

    C++ 4 2 0 0 Updated May 2, 2024
  • tfQMRgpu Public

    A CUDA implementation of the transpose-free Quasi-Minimal Residual method

    C++ 9 MIT 1 0 0 Updated Apr 19, 2024
  • .github Public

    Profile of Real-Space DFT Developments at Jülich Supercomputing Centre

    0 0 0 0 Updated Aug 3, 2023
  • juRS Public archive

    Real-space grid Density Functional Theory for large systems

    Fortran 5 MIT 2 0 0 Updated Apr 27, 2021

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