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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 2016 · physics.comp-phShow all

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physics.comp-ph2016★ 50 cited

Large-scale all-electron density functional theory calculations using an enriched finite element basis

Bikash Kanungo, Vikram Gavini

We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with comp…

physics.comp-ph2016★ 12 cited

Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations

Phani Motamarri, Vikram Gavini, Kaushik Bhattacharya +1

We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamil…