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-ph2020
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…
physics.comp-ph2018
Real-time time-dependent density functional theory using higher order finite element methods
Bikash Kanungo, Vikram Gavini
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to…