16 citations · 21 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2022
Efficient all-electron time-dependent density functional theory calculations using an enriched finite element basis
Bikash Kanungo, Nelson D. Rufus, Vikram Gavini
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed a…
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-ph2020★ 16 cited
Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
Nelson D. Rufus, Bikash Kanungo, Vikram Gavini
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element…