Author

Arghadwip Paul

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Preprint Sep 2026

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

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, achieves remarkable accuracy on thermochemistry benchmarks, competing with the meta-GGA functionals SCAN and r2SCAN.

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