DFT-FE
Massively parallel real-space C++ code for first-principles materials modelling using Kohn-Sham density functional theory (DFT), based on adaptive finite-element discretization. It handles pseudopotential and all-electron calculations with periodic, non-periodic, and semi-periodic boundary conditions.
About DFT-FE
Massively parallel real-space C++ code for first-principles materials modelling using Kohn-Sham density functional theory (DFT), based on adaptive finite-element discretization. It handles pseudopotential and all-electron calculations with periodic, non-periodic, and semi-periodic boundary conditions.
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Open-source C++ code for pseudopotential and all-electron DFT calculations using adaptive finite-element discretization, supporting periodic, non-periodic, and semi-periodic bou...
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