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Optimal spacing and weights in diffusion monte carlo
Author(s) -
Vrbik Jan,
Rothstein Stuart M.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290318
Subject(s) - monte carlo method , quadratic growth , diffusion , quasi monte carlo method , polynomial , limit (mathematics) , mathematics , function (biology) , mathematical optimization , dynamic monte carlo method , statistical physics , computer science , algorithm , monte carlo molecular modeling , statistics , physics , markov chain monte carlo , mathematical analysis , evolutionary biology , biology , thermodynamics
We describe how to select optimal values of the time step τ and how to allocate computer time in order to minimize the error bar of the unbiased energy estimate (τ = 0 limit) in diffusion Monte Carlo simulations ( DMC ). Several polynomial models are considered, appropriate for both linearly biased and quadratically biased algorithms. An efficient nonoptimal design is also reported, which has the advantage of checking the model's adequacy. Further, we compare the efficiency of linearly biased and quadratically biased DMC, and we estimate the efficiency of DMC versus Green's function Monte Carlo.