50 citations · 94 across the 3 of their papers we have counts for
3 papers
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…
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…
Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
Mrinal Iyer, Balachandran Radhakrishnan, Vikram Gavini
We employed a real-space formulation of orbital-free density functional theory using finite-element basis to study the defect-core and energetics of an edge dislocation in Aluminum…