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83 papers
Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
C. M. Horowitz, C. R. Proetto, J. M. Pitarke
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimi…
Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited
C. M. Horowitz, C. R. Proetto, J. M. Pitarke
The asymptotics of the Kohn-Sham (KS) exact exchange potential of a jelliumlike semi-infinite metal is investigated, in the framework of the optimized-effective-potential…
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…
Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas
Adrienn Ruzsinszky, Niraj K. Nepal, J. M. Pitarke +1
According to time-dependent density functional theory, the exact exchange-correlation kernel f(n, q, ) determines not only the ground-state energy but also the excited-st…
Plasmon modes of graphene nanoribbons with periodic planar arrangements
Cristian Vacacela Gomes, Michele Pisarra, Mario Gravina +2
Among their amazing properties, graphene and related low-dimensional materials show quantized charge-density fluctuations--known as plasmons--when exposed to photons or electrons o…
Semilocal density functional theory with correct surface asymptotics
L. A. Constantin, E. Fabiano, J. M. Pitarke +1
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large sy…