Decorrelation of samples in quantum Monte Carlo calculations and scaling of autocorrelation time in Li and H2O clusters

Title:
Decorrelation of samples in quantum Monte Carlo calculations and scaling of autocorrelation time in Li and H2O clusters
Creator:
Nissenbaum, D. (Author)
Barbiellini, B. (Author)
Bansil, A. (Author)
Language:
English
Publisher:
January 01, 2007
Type of resource:
Text
Genre:
Texts
Format:
electronic
Digital origin:
born digital
Abstract/Description:
We have investigated decorrelation of samples in Quantum Monte Carlo (QMC) 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 calculations­without decorrelating samples­by exploiting the scaling of the integrated autocorrelation time τ as a function of the number of electrons in the system.
Comments:
Originally posted at http://arxiv.org/abs/0705.2553v1. Preprint of an article published in Physical Review B, v.76 no.3, 2007.
Subjects and keywords:
Materials science
quantum Monte Carlo calculations
QMC calculations
nanoclusters
scaling
autocorrelation
Li
H2O
Physics
Permanent Link:
http://hdl.handle.net/2047/d20000449

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