Lee, R. M. and Conduit, G. J. and Nemec, N. and Lopez Rios, P. and Drummond, Neil (2011) Strategies for improving the efficiency of quantum Monte Carlo calculations. Physical Review E, 83 (6): 066706. ISSN 1539-3755
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.