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Strategies for improving the efficiency of quantum Monte Carlo calculations

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Article number066706
<mark>Journal publication date</mark>27/06/2011
<mark>Journal</mark>Physical Review E
Issue number6
Number of pages11
Publication StatusPublished
<mark>Original language</mark>English


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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©2011 American Physical Society