58 citations · 316 across the 50 of their papers we have counts for
6 papers · 2 filters
Kinetic energy functional constructed from exact gradient expansion of second order in uniform gas limit
Abhishek Bhattacharjee, Hemanadhan Myneni, Manoj K. Harbola +1
Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Non…
Electric-Field and Doping-Induced Non collinear Magnetic Interactions in Monolayer TiSi
Dimple Rani, Gayatri Panda, Subrata Jana +1
Two-dimensional (2D) silicides are an emerging class of materials whose magnetic and relativistic properties remain largely unexplored. Using first-principles calculations, we inve…
First Principles study of Photocatalytic Water Splitting in BO Monolayer: Effect of Strain and Surface Functionalization
Soumendra Kumar Das, Smruti Ranjan Parida, Prasanjit Samal +2
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer…
Unraveling the Surface Stability and Chemical Reactivity of Aza-Triphenylene Monolayer under O and HO Exposure
Soumendra Kumar Das, Prasanjit Samal, Brahmananda Chakraborty +1
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applicatio…
Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
Arghya Ghosh, Subrata Jana, Manoar Hossain +3
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a c…
Meta-GGA dielectric-dependent and range-separated screened hybrid functional for reliable prediction of material properties
Subrata Jana, Abhishek Bhattacharjee, Suman Mahakal +2
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exch…