195 citations · 856 across the 41 of their papers we have counts for
46 papers
Vertical ionization energies from inverse generalized Kohn-Sham calculations at fixed electron density
Vishal Subramanian, Bikash Kanungo, John P. Perdew +2
The exact Kohn--Sham (KS) system must have its highest occupied orbital energy equal to the negative of the lowest vertical ionization energy (VIE). No comparable theorem connects…
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…
Exchange-Correlation Potentials and Energies from Inverse Generalized Kohn-Sham Calculations
Vishal Subramanian, Bikash Kanungo, Vaibhav Khanna +2
The Kohn-Sham (KS) formulation of density functional theory (DFT) is a map from the many-electron problem to an effective single-electron problem that is governed by a local multip…
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…
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…
Field theoretic atomistics: Learning thermodynamic and variational surrogate to density functional theory
Sambit Das, Bikash Kanungo, Arghadwip Paul +1
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the elec…