Abstract

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 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.

Notes

Originally posted at http://arxiv.org/abs/0705.2553v1. Preprint of an article published in Physical Review B, v.76 no.3, 2007.

Keywords

quantum Monte Carlo calculations, QMC calculations, nanoclusters, scaling, autocorrelation, Li, H₂O

Subject Categories

Materials science

Disciplines

Physics

Publication Date

2007

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