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

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

    研究成果: Article

    5 引用 (Scopus)

    抄録

    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.

    元の言語English
    ページ（範囲）82-87
    ページ数6
    ジャーナルChemical Physics Letters
    巻591
    DOI
    出版物ステータスPublished - 2014 1 20

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

    ASJC Scopus subject areas

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

    これを引用

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

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

    研究成果: Article

    Romero, J, Charry, JA, Nakai, H & Reyes, A 2014, 'Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique', Chemical Physics Letters, 巻. 591, pp. 82-87. https://doi.org/10.1016/j.cplett.2013.11.013
    Romero J, Charry JA, Nakai H, Reyes A. Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique. Chemical Physics Letters. 2014 1 20;591:82-87. https://doi.org/10.1016/j.cplett.2013.11.013
    Romero, Jonathan ; Charry, Jorge A. ; Nakai, Hiromi ; Reyes, Andres. / Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique. ：: Chemical Physics Letters. 2014 ; 巻 591. pp. 82-87.
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