Testing excited-state energy-density functionals and potentials with the ionization potential theorem

ORAL

Abstract

The modified local spin density functional and the related local potential for excited-states are tested by employing the ionization potential theorem. The functional is constructed [1] by splitting k-space. Since its functional derivative cannot be obtained easily, the corresponding potential is given by analogy to its ground-state counterpart. Further, to calculate the highest occupied orbital energy $\epsilon_{max}$ accurately, the potential is corrected for its asymptotic behavior by employing the van Leeuwen-Barends correction [2] to it. The highest occupied orbital energy $\epsilon_{max}$ thus obtained is then compared with the $\Delta$SCF ionization energy calculated using the excited-state functional. It is shown that the two match quite accurately, demonstrating thereby that our approach of constructing excited-state functional is on sound footing. \\[4pt] [1] P. Samal and M.K. Harbola, J. Phys. B: At. Mol. Opt. Phys. 39, 4065 (2006); M. Hemanadhan and M.K. Harbola, J. Mol. Struct. Theochem \textbf{943}, 152 (2010).\\[0pt] [2] R. van Leeuwen and E.J. Baerends, Phys. Rev. A \textbf{49}, 2421 (1994).

Authors

  • Manoj Harbola

    Indian Inst of Tech-Kanpur

  • Hemanadhan Myneni

    Indian Inst of Tech-Kanpur

  • Shamim Md.

    Indian Inst of Tech-Kanpur