On the brillouin-zone integrations in second-order many-body perturbation calculations for extended systems of one-dimensional periodicity

Tomomi Shimazaki, So Hirata

Research output: Contribution to journalArticlepeer-review

Abstract

The validity and accuracy of various ways of drastically reducing the number of k-points in the Brillouin zone integrations occurring in second-order many- body perturbation calculations of one-dimensional solids has been investigated. The most promising approximation can recover correlation energies of polyethylene and polyacetylene within 1% of converged values at less than a tenth of usual computational cost. The quasi-particle energy bands have also been reproduced quantitatively with the same approximation.

Original languageEnglish (US)
Pages (from-to)2953-2959
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number13
DOIs
StatePublished - Nov 5 2009
Externally publishedYes

Keywords

  • Brillouin-zone integrations
  • Many-body perturbation theory
  • Periodic boundary conditions
  • Polymers
  • Quasi-particle energy bands

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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