69 citations · 69 across the 3 of their papers we have counts for
8 papers
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations
Bimal Neupane, Hong Tang, Niraj K. Nepal +2
The recent TASK meta-GGA density functional [Phys. Rev. Research, 1, 033082 (2019)] is constructed with an enhanced nonlocality in the generalized Kohn-Sham scheme, and therefore h…
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…
Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces
Santosh Adhikari, Hong Tang, Bimal Neupane +2
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ r…
Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
Niraj K. Nepal, Santosh Adhikari, Jefferson E. Bates +1
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with…