Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids

Soohaeng Yoo Willow, Kwang S. Kim, So Hirata

Research output: Contribution to journalArticle

Abstract

A quantum Monte Carlo method that combines the second-order many-body perturbation theory and Monte Carlo (MC) integration has been developed for correlation and correlation-corrected (quasiparticle) energy bands of one-dimensional solids. The sum-of-product expressions of correlation energy and self-energy are transformed, with the aid of a Laplace transform, into high-dimensional integrals, which are subject to a highly scalable MC integration with the Metropolis algorithm for importance sampling. The method can compute correlation energies of polyacetylene and polyethylene within a few mEh and quasiparticle energy bands within a few tenths of an eV. It does not suffer from the fermion sign problem and its description can be systematically improved by raising the perturbation order.

Original languageEnglish (US)
Article number201110
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume90
Issue number20
DOIs
StatePublished - Nov 18 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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