Journal
PHYSICAL REVIEW B
Volume 90, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.201110
Keywords
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Funding
- US Department of Energy SciDAC program [DE-FG02-12ER46875]
- Japan Science and Technology Agency CREST program
- Korean National Research Foundation [2010-0020414]
- Korea Institute of Science and Technology Information [KSC-2011-C3-020]
- National Research Foundation of Korea [2010-0020414] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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 mE(h) 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.
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