Beyond the GW approximation: A second-order screened exchange correction

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Journal Title

Journal ISSN

Volume Title

A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Date

2015

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Mcode

Degree programme

Language

en

Pages

1-6

Series

PHYSICAL REVIEW B, Volume 92

Abstract

Motivated by the recently developed renormalized second-order perturbation theory for ground-state energy calculations, we propose a second-order screened exchange correction (SOSEX) to the GW self-energy. This correction follows the spirit of the SOSEX correction to the random-phase approximation for the electron correlation energy and can be clearly represented in terms of Feynman diagrams. We benchmark the performance of the perturbative G0W0+SOSEX scheme for a set of molecular systems, including the G2 test set from quantum chemistry as well as benzene and tetracyanoethylene. We find that G0W0+SOSEX improves over G0W0 for the energy levels of the highest occupied and lowest unoccupied molecular orbitals. In addition, it can resolve some of the difficulties encountered by the GW method for relative energy positions as exemplified by benzene where the energy spacing between certain valence orbitals is severely underestimated.

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Keywords

GW, molecules, quasiparticle energies, vertex corrections

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Citation

Ren, X, Marom, N, Caruso, F, Scheffler, M & Rinke, P 2015, ' Beyond the GW approximation: A second-order screened exchange correction ', Physical Review B, vol. 92, 081104, pp. 1-6 . https://doi.org/10.1103/PhysRevB.92.081104