Author

P. Samal

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Preprint Sep 2026

What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals

Machine-learning (ML) corrections to density functional approximations (DFAs) offer a route to improving electronic-structure predictions while retaining the efficiency of semilocal functionals. An important question is whether such corrections learn transferable improvements or instead compensate for errors specific t...

Abhishek Bhattacharjee, Kishan Kumar Mohanta, S. Jana et al. · 0 citations

Preprint Aug 2026

Strain-Driven Electronic and Catalytic Modulation of g-C3N4/GeS van der Waals heterostructure for Photocatalytic Water Splitting

Photocatalytic water splitting offers a viable pathway for sustainable hydrogen production. In this study, first-principles density functional theory calculations were performed to explore the strain-dependent photocatalytic behaviour of a two-dimensional g-C3N4/GeS heterostructure. The heterostructure shows type-II ba...

Soumendra Kumar Das, S. Parida, Tapas Kumbhakar et al. · 0 citations