Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique

Jonathan Romero, Jorge A. Charry, Hiromi Nakai, Andres Reyes

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    Abstract

    A simple modification of the quasiparticle second order electron propagator (EP2) method based on the spin-component-scaled technique is proposed. In this new approach, the second order contributions to the self-energy of same and opposite spins are scaled by empirical parameters. Comparison with EP2 and higher order approaches for different sets of molecules reveals that the cost-free spin-component-scaled technique reduces average errors of EP2 up to 51%, thereby increasing its reliability and applicability for the calculation of electron binding energies in molecular systems.

    Original languageEnglish
    Pages (from-to)82-87
    Number of pages6
    JournalChemical Physics Letters
    Volume591
    DOIs
    Publication statusPublished - 2014 Jan 20

    Fingerprint

    propagation
    Electrons
    Binding energy
    electrons
    Molecules
    binding energy
    costs
    Costs
    molecules
    energy

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Physics and Astronomy(all)

    Cite this

    Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique. / Romero, Jonathan; Charry, Jorge A.; Nakai, Hiromi; Reyes, Andres.

    In: Chemical Physics Letters, Vol. 591, 20.01.2014, p. 82-87.

    Research output: Contribution to journalArticle

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