Negative sign problem in continuous-time quantum Monte Carlo: Optimal choice of single-particle basis for impurity problems

Hiroshi Shinaoka, Yusuke Nomura, Silke Biermann, Matthias Troyer, Philipp Werner

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

The negative sign problem in quantum Monte Carlo (QMC) simulations of cluster impurity problems is the major bottleneck in cluster dynamical mean-field calculations. In this paper, we systematically investigate the dependence of the sign problem on the single-particle basis. We explore both the hybridization-expansion and interaction-expansion variants of continuous-time QMC simulations for three-site and four-site impurity models with baths that are diagonal in the orbital degrees of freedom. We find that the sign problem in these models can be substantially reduced by using a nontrivial single-particle basis. Such bases can be generated by diagonalizing a subset of the intracluster hoppings.

Original languageEnglish
Article number195126
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number19
DOIs
Publication statusPublished - 2015 Nov 13
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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