107 citations · 430 across the 20 of their papers we have counts for
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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…
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun +2
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total densities,…
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…
Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas
Adrienn Ruzsinszky, Niraj K. Nepal, J. M. Pitarke +1
According to time-dependent density functional theory, the exact exchange-correlation kernel f(n, q, ) determines not only the ground-state energy but also the excited-st…
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…