58 citations · 229 across the 32 of their papers we have counts for
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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…
Adaptive Expansions of the Optimized Effective Potential in Physically Motivated Response Spaces
Gabriel Chirchir, Aditi Singh, Yan Lukashevich +4
The optimized effective potential (OEP) method provides an exact framework for incorporating orbital-dependent exchange within Kohn-Sham (KS) density-functional theory (DFT). Its p…
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…
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…
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Aditi Singh, Ram Dhari Pandey, Subrata Jana +3
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range char…