69 citations · 70 across the 4 of their papers we have counts for
3 papers · 1 filter
The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules
Santosh Adhikari, Biswajit Santra, Shiqi Ruan +4
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occ…
Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies
Niraj K. Nepal, Santosh Adhikari, Bimal Neupane +1
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximatio…
Understanding plasmon dispersion in nearly-free-electron metals: the relevance of exact constraints for novel exchange-correlation kernels within time-dependent density functional theory
Niraj K. Nepal, Santosh Adhikari, Bimal Neupane +3
Small-wavevector excitations in Coulomb-interacting systems can be decomposed into the high-energy collective longitudinal plasmon and the low-energy single-electron excitations. A…