69 citations · 187 across the 11 of their papers we have counts for
3 papers · 1 filter
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…
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…