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

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

doi:10.1016/j.cplett.2013.11.013

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

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

先進理工学部

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
巻	591
DOI	https://doi.org/10.1016/j.cplett.2013.11.013
出版ステータス	Published - 2014 1 20

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

文献へのアクセス

10.1016/j.cplett.2013.11.013

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引用スタイル

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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.",

author = "Jonathan Romero and Charry, {Jorge A.} and Hiromi Nakai and Andres Reyes",

note = "Funding Information: We gratefully acknowledge Prof. Roberto Flores-Moreno (Universidad de Guadalajara) for providing us with the geometries employed in the assessment of the methods presented on Table 1 . This Letter was supported by Universidad Nacional de Colombia (Grant QUIPU 201010018545 ) and the competitive funding for team-based basic researches for Creation of Innovative Functions of Intelligent Materials on the Basis of the Element Strategy from CREST, Japan Science and Technology (JST) Agency . ",

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AU - Reyes, Andres

N1 - Funding Information: We gratefully acknowledge Prof. Roberto Flores-Moreno (Universidad de Guadalajara) for providing us with the geometries employed in the assessment of the methods presented on Table 1 . This Letter was supported by Universidad Nacional de Colombia (Grant QUIPU 201010018545 ) and the competitive funding for team-based basic researches for Creation of Innovative Functions of Intelligent Materials on the Basis of the Element Strategy from CREST, Japan Science and Technology (JST) Agency .

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AB - 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.

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