195 citations · 418 across the 17 of their papers we have counts for
10 papers · 1 filter
Large-scale pseudopotential density functional theory calculations using orthogonalized enriched finite element basis
Avirup Sircar, Bikash Kanungo, Sambit Das +1
We present an efficient and scalable computational framework for pseudopotential Kohn-Sham density functional theory (KS-DFT) calculations using an enriched finite element (EFE) ba…
Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
Nikhil Kodali, Gourab Panigrahi, Nishant Gupta +6
Materials exhibiting noncollinear magnetism or strong spin-orbit-coupling underpin many spintronic and topological applications, but their simulations require complex two-component…
Intrinsic ductility enhancement in Mg alloys elucidated via large-scale ab-initio calculations
Sambit Das, Vikram Gavini
Magnesium is the lightest structural alloy, yet its practical use is limited by its low ductility. Recent studies suggest ductility enhancement in dilute Mg alloys may stem from fa…
Quasicrystal bulk and surface energies from density functional theory
Woohyeon Baek, Sambit Das, Shibo Tan +2
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their ener…
Tucker tensor approach for accelerating exchange computations in a real-space finite-element discretization of generalized Kohn-Sham density functional theory
Vishal Subramanian, Sambit Das, Vikram Gavini
The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complet…
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…