58 citations · 229 across the 32 of their papers we have counts for
6 papers · 1 filter
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…
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…
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
Aditi Singh, Subrata Jana, Lucian A. Constantin +3
Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate app…
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
Lucian A. Constantin, Subrata Jana, Szymon Śmiga +1
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-inte…
A way of resolving the order-of-limit problem of Tao-Mo semilocal functional
Abhilash Patra, Subrata Jana, Prasanjit Samal
It is highlighted recently that the Tao-Mo (TM) [Phys. Rev. Lett. 117, 073001 (2016)] semilocal exchange-correlation energy functional suffers from the order-of-limit problem, whic…