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

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

*この研究の対応する著者

研究成果: Article査読

8 被引用数 (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.

本文言語English
ページ(範囲)82-87
ページ数6
ジャーナルChemical Physics Letters
591
DOI
出版ステータスPublished - 2014 1 20

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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