58 citations · 316 across the 50 of their papers we have counts for
52 papers
What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals
Abhishek Bhattacharjee, Kishan Kumar Mohanta, Subrata Jana +1
Machine-learning (ML) corrections to density functional approximations (DFAs) offer a route to improving electronic-structure predictions while retaining the efficiency of semiloca…
Strain-Driven Electronic and Catalytic Modulation of g-C3N4/GeS van der Waals heterostructure for Photocatalytic Water Splitting
Soumendra Kumar Das, Smruti Ranjan Parida, Tapas Kumbhakar +2
Photocatalytic water splitting offers a viable pathway for sustainable hydrogen production. In this study, first-principles density functional theory calculations were performed to…
Physically motivated iso-orbital indicator for meta-GGA exchange functionals
Jeet Sharma, Abhishek Bhattacharjee, Bikash Patra +1
The iso-orbital indicator is a key ingredient of meta-generalized gradient approximation (meta-GGA) functionals, but diverges in low-density…
Symmetry-Engineered Nonlinear Hall Response and Optical Response in Strained Monolayer Janus AsTeBr
Dimple Rani, Ritesh Ranjan Badhai, Gayatri Panda +2
The nonlinear Hall effect (NLHE) enables the generation of a transverse charge current in nonmagnetic materials with broken inversion symmetry while preserving time-reversal symmet…
A Unified Dielectric-Dependent Hybrid Functional for Accurate Band Gaps across Dimensions
Subrata Jana, Manoar Hossain, Arghya Ghosh +3
Predicting fundamental band gaps across material classes and dimensionalities remains a central challenge in electronic-structure theory. Here, we show that intrinsic dielectric sc…
Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems
Abhishek Bhattacharjee, Subrata Jana, Szymon Smiga +1
The quasi-linear scaling of orbital-free density functional theory (OF-DFT) with system size makes it a computationally efficient alternative to conventional Kohn--Sham density fun…