Published in

Elsevier, Procedia Computer Science, (4), p. 1151-1156, 2011

DOI: 10.1016/j.procs.2011.04.123

Links

Tools

Export citation

Search in Google Scholar

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

Journal article published in 2011 by Yutaka Imamura, Rie Kobayashi, Hiromi Nakai ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

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.