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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…