DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
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Publication:6043077
DOI10.1016/j.cpc.2022.108473arXiv2203.07820OpenAlexW4289712286WikidataQ114192613 ScholiaQ114192613MaRDI QIDQ6043077
Vishal Subramanian, David M. Rogers, Sambit Das, Phani Motamarri, Vikram Gavini
Publication date: 4 May 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2203.07820
electronic structureGPUreal-spacepseudopotentialall-electronmixed-precision arithmeticspectral finite-elements
Related Items (4)
Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory ⋮ TTDFT: a GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations ⋮ Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations ⋮ A novel tetrahedral spectral element method for Kohn-Sham model
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