195 citations · 418 across the 17 of their papers we have counts for
4 papers · 1 filter
Machine-learned Laplacian-level density functional from exact exchange-correlation potentials and energies
Arghadwip Paul, Bikash Kanungo, Sambit Das +1
We present NNLap, a machine-learned Laplacian-level exchange-correlation (XC) functional that augments PBE with a neural-network correction depending on the electron density, its g…
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…