107 citations · 430 across the 20 of their papers we have counts for
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Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons
Bimal Neupane, Hong Tang, Niraj K. Nepal +1
We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density f…
Tunable band gaps and optical absorption properties of bent MoS nanoribbons
Hong Tang, Bimal Neupane, Santosh Neupane +3
The large tunability of band gaps and optical absorptions of armchair MoS nanoribbons of different widths under bending is studied using density functional theory and many-body…
First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium at all densities
Aaron D. Kaplan, Niraj K. Nepal, Adrienn Ruzsinszky +2
We propose a spatially and temporally nonlocal exchange-correlation (xc) kernel for the spin-unpolarized fluid phase of ground-state jellium, for use in time-dependent density func…
Progress towards understanding ultranonlocality through the wavevector and frequency dependence of approximate exchange-correlation kernels
Niraj K. Nepal, Aaron D. Kaplan, J. M. Pitarke +1
In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel determines the ground-state energy, excited-state e…
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…
Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
Santosh Adhikari, Niraj K. Nepal, Hong Tang +1
Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. No…