Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

Research output: Contribution to journalConference article

Abstract

We propose a new scheme to construct an orbital-specific (OS) hybrid functional so as to satisfy the linearity condition that the second derivative of the total energy with respect to the occupation number in Kohn-Sham density functional theory (KS-DFT) is zero. Numerical assessment confirms that the orbital energies exhibit a significantly small fractional-occupation-number dependence for NH3 molecule. The newly proposed OS hybrid functional accurately reproduces ionization potentials (IPs) of core and valence orbitals for molecules containing second and third row atoms in the sense of Koopmans' theorem.

Original languageEnglish
Pages (from-to)1151-1156
Number of pages6
JournalProcedia Computer Science
Volume4
DOIs
Publication statusPublished - 2011 Jun 15
Event11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
Duration: 2011 Jun 12011 Jun 3

Keywords

  • Hybrid functional
  • Ionization potential
  • Linearity condition
  • Orbital-specific

ASJC Scopus subject areas

  • Computer Science(all)

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