cp-paw / cp-paw Star 11 Code Issues Pull requests Main repository for the CP-PAW code simulation hpc density-functional-theory quantum-chemistry solid-state-physics material-science projector-augmented-wave Updated Dec 18, 2024 Fortran
real-space / AngstromCube Star 6 Code Issues Pull requests 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 electronic-structure electronic-structure-calculations sparse-linear-solver pseudopotential cuda-programming projector-augmented-wave mpi-parallelization non-collinear-magnetism local-density-approximation tfqmr Updated Dec 13, 2024 C++
real-space / juRS Star 5 Code Issues Pull requests 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 Updated Apr 27, 2021 Fortran
huangli712 / APAWlib Star 3 Code Issues Pull requests Projector Augmented Wave Dataset For Actinides dataset pseudopotentials projector-augmented-wave actinides Updated Apr 2, 2024 Python
real-space / .github Star 0 Code Issues Pull requests 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