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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…
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…
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…