69 citations · 198 across the 11 of their papers we have counts for
3 papers · 1 filter
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…
First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides
Niraj K. Nepal, Liping Yu, Qimin Yan +1
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending…