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

6 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

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ASJC Scopus subject areas

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

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