Strategies for improving the efficiency of quantum Monte Carlo calculations

R. M. Lee, G. J. Conduit, N. Nemec, P. López Ríos, and N. D. Drummond
Phys. Rev. E 83, 066706 – Published 27 June 2011; Erratum Phys. Rev. E 85, 029908 (2012)

Abstract

We describe a number of strategies for minimizing and calculating accurately the statistical uncertainty in quantum Monte Carlo calculations. We investigate the impact of the sampling algorithm on the efficiency of the variational Monte Carlo method. We then propose a technique to maximize the efficiency of the linear extrapolation of diffusion Monte Carlo results to zero time step, finding that a relative time-step ratio of 1:4 is optimal. Finally, we discuss the removal of serial correlation from data sets by reblocking, setting out criteria for the choice of block length and quantifying the effects of the uncertainty in the estimated correlation length.

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  • Received 20 August 2010

DOI:https://doi.org/10.1103/PhysRevE.83.066706

©2011 American Physical Society

Erratum

Erratum: Strategies for improving the efficiency of quantum Monte Carlo calculations [Phys. Rev. E 83, 066706 (2011)]

R. M. Lee, G. J. Conduit, N. Nemec, P. López Ríos, and N. D. Drummond
Phys. Rev. E 85, 029908 (2012)

Authors & Affiliations

R. M. Lee1, G. J. Conduit2,3, N. Nemec1,4, P. López Ríos1, and N. D. Drummond1,5

  • 1Theory of Condensed Matter Group, Department of Physics, Cavendish Laboratory, 19 J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
  • 2Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot 76100, Israel
  • 3Physics Department, Ben Gurion University, Beer Sheva 84105, Israel
  • 4Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 5Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom

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Issue

Vol. 83, Iss. 6 — June 2011

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