2 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…