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
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Updated
Dec 13, 2024 - C++