140 citations · 1k across the 66 of their papers we have counts for
4 papers · 2 filters
Self-consistent convolutional density functional approximations: Application to adsorption at metal surfaces
Sushree Jagriti Sahoo, Qimen Xu, Xiangyun Lei +5
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but near…
Strain engineering of Zeeman and Rashba effects in transition metal dichalcogenide nanotubes and their Janus variants: An ab initio study
Arpit Bhardwaj, Phanish Suryanarayana
We study the influence of mechanical deformations on the Zeeman and Rashba effects in synthesized transition metal dichalcogenide (TMD) nanotubes and their Janus variants from firs…
Towards understanding flexoelectricity at the nanoscale
David Codony, Phanish Suryanarayana, Irene Arias
We review the authors' recent works on flexoelectricity at the nanoscale [arXiv:2010.01747, arXiv:2010.13899], while emphasizing the role of continuum mechanics in interpreting the…
Assessing the source of error in the Thomas-Fermi-von Weizsäcker density functional
Bishal Thapa, Xin Jing, John E. Pask +2
We investigate the source of error in the Thomas-Fermi-von Weizsäcker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). In particular, through numeric…