Rights statement: ©2011 American Physical Society
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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Strategies for improving the efficiency of quantum Monte Carlo calculations
AU - Lee, R. M.
AU - Conduit, G. J.
AU - Nemec, N.
AU - Lopez Rios, P.
AU - Drummond, Neil
N1 - ©2011 American Physical Society
PY - 2011/6/27
Y1 - 2011/6/27
N2 - 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.
AB - 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.
U2 - 10.1103/PhysRevE.83.066706
DO - 10.1103/PhysRevE.83.066706
M3 - Journal article
VL - 83
JO - Physical Review E
JF - Physical Review E
SN - 1539-3755
IS - 6
M1 - 066706
ER -