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20092026
most citedDFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations

195 citations · 856 across the 41 of their papers we have counts for

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Showing 2022 · physics.comp-phShow all

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physics.comp-ph2022★ 5 cited

Ionic forces and stress tensor in all-electron DFT calculations using enriched finite element basis

Nelson D. Rufus, Vikram Gavini

The enriched finite element basis -- wherein the finite element basis is enriched with atom-centered numerical functions -- has recently been shown to be a computationally efficien…

physics.comp-ph2022★ 73 cited

DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

Sambit Das, Phani Motamarri, Vishal Subramanian +2

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (rea…