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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…