195 citations · 856 across the 41 of their papers we have counts for
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Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix
Sambit Das, Vikram Gavini
We present an efficient preconditioning technique for accelerating the fixed point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditione…
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…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
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…
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
Sambit Das, Phani Motamarri, Vishal Subramanian +2
We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (rea…