Author

Bikash Kanungo

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Preprint Sep 2026

Machine-learned Laplacian-level density functional from exact exchange-correlation potentials and energies

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 gradient, and its Laplacian. The model is trained on exact XC potentials and energies, obtained through inverse density-functional theory (DF...

Arghadwip Paul, Bikash Kanungo, Sambit Das et al. · 0 citations

Preprint Sep 2026

Exchange-Correlation Potentials and Energies from Inverse Generalized Kohn-Sham Calculations

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 multiplicative potential. The generalized-Kohn-Sham (GKS) formalism extends it to permit any single-electron operator---nonlocal, local non-multip...

Vishal Subramanian, Bikash Kanungo, Vaibhav Khanna et al. · 0 citations