Export citation

Export citation

Choose format for download:

Download Citation

    Extended Kohn-Sham and quasiparticle theories: Applicability of GW(Γ) methods to initially excited eigenstates

    Kaoru Ohno1,*, Takeru Nakashima2, and Hannes Raebiger1

    • *Contact author: ohno@ynu.ac.jp

    Phys. Rev. B 114, 055131 – Published 27 July, 2026

    DOI: https://doi.org/10.1103/4ynq-fg7c

    Abstract

    Recently developed extended Kohn-Sham theory and extended quasiparticle (QP) theory are both fundamental and important, in particular, in treating the initially excited eigenstates from first-principles. However, still the QP theory including GW(Γ) methods has been applied only to the initial ground state by almost all authors. In this paper, we want to emphasize that these theories allow one to apply GW(Γ) methods directly to an initially excited eigenstate. Using only basic and elementary arguments without using the Green's function, we explicitly demonstrate that the QP wave functions can be normalized to unity and the self-energy can be hermitized for the initially excited eigenstate. Our paper supports the conventional procedure commonly used in first-principles calculations. These theories hold when relaxation from excited states can be ignored. We propose the normalized GW (NGW) approach and perform self-consistent calculations for initially excited (cationic and photoabsorbed) states of several light atoms. The resulting QP energies show good agreement with the available experimental data for excited states, as well as with the expected relationships among different QP energies, supporting the validity of the method.

    Physics Subject Headings (PhySH)

    Authorization Required

    We need you to provide your credentials before accessing this content.

    References (Subscription Required)

    Outline

    Information

    Sign In to Your Journals Account

    Filter

    Filter

    Article Lookup

    Enter a citation