title: Linearity condition for orbital energies in density functional theory (III): benchmark of total energies.
abstract: This study presents a numerical assessment of total energy related physical quantities estimated using the orbital-specific (OS) global and range-separated hybrid functionals, designed to satisfy the linearity condition for orbital energies (LCOE). The numerical assessment demonstrates that accurate evaluation of the reaction energies, reaction barrier, and dissociation curve can be achieved via the OS hybrid functional, for systems in which self-interaction is expected to be dominant. Therefore, the LCOE offers an accurate description of orbital energies as well as total energies for self-interaction dominant systems.
authors: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
authors: Yutaka
authors: Y
authors: Imamura
authors: Rie
authors: R
authors: Kobayashi
authors: Hiromi
authors: H
authors: Nakai