Fast second-order many-body perturbation method for extended systems

So Hirata, Tomomi Shimazaki

Research output: Contribution to journalArticle

Abstract

An application of second-order many-body perturbation theory to energies and energy bands of polymers is often hindered by the steep polynomial dependence of its computational cost on the number of wave vector sampling points (K) in the Brillouin zone (BZ). It is shown that a Hartree-Fock (HF) calculation with a large value of K (120 in the first BZ) followed by a second-order many-body perturbation calculation with a much smaller value (K=6) can lead to reliable, interpolated correlated energy bands and density of states of a polymer at less than 1% of the computational cost of the conventional approach. Quantitative simulations on photoelectron spectra of trans- and cis-polyacetylenes and polyethylene show that the correlated energy bands and densities of states thus obtained agree quantitatively with the observed and are significant (sometimes qualitative) improvements over the HF results. The energy bands and photoelectron spectra of polydiacetylene are predicted by this method to assist in the interpretation of future high-resolution measurements.

Original languageEnglish (US)
Article number085118
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number8
DOIs
StatePublished - Aug 26 2009
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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