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

Article

关键词: BODY PERTURBATION CALCULATIONS;    COUPLED-CLUSTER THEORY;    INTEGRALS;    POLYMERS;    SILICON;    SYSTEMS;   

DOI  :  10.1103/PhysRevB.90.201110

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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