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4 repositories

AngstromCube
Public
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
spectrum openmp density-functional-theory gpu-acceleration finite-difference sparse-linear-systems electron-density sparse-matrix hamiltonian linear-solvers
C++
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Other
•2•6•0•0•Updated Oct 31, 2024Oct 31, 2024
tfQMRgpu
Public
A CUDA implementation of the transpose-free Quasi-Minimal Residual method
c library cplusplus fortran gpu complex-numbers gpu-computing sparse-linear-systems multiprecision sparse-matrix
C++
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MIT License
•1•9•0•0•Updated Apr 19, 2024Apr 19, 2024
.github
Public
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
0•0•0•0•Updated Aug 3, 2023Aug 3, 2023
juRS
Public archive
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
Fortran
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MIT License
•2•5•0•0•Updated Apr 27, 2021Apr 27, 2021