Phys. Rev. B 76, 033412 (2007) [4 pages]Decorrelation of samples in quantum Monte Carlo calculations and scaling of autocorrelation time in Li and H2O clustersReceived 24 April 2007; published 23 July 2007 We have investigated decorrelation of samples in quantum Monte Carlo ground-state energy calculations for large Li and H2O nanoclusters. Binning data as a way of eliminating statistical correlations, as is the common practice, is found to become increasingly impractical as the system size grows. We demonstrate nevertheless that it is possible to perform accurate energy calculations—without decorrelating samples—by exploiting the scaling of the integrated autocorrelation time τ as a function of the number of electrons in the system. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.76.033412
DOI:
10.1103/PhysRevB.76.033412
PACS:
73.22.−f, 02.70.Ss, 71.10.−w, 71.15.Nc
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