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Author Vrbik, Jan ♦ Ospadov, Egor ♦ Rothstein, Stuart M.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATHEMATICAL METHODS AND COMPUTING ♦ INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ALGORITHMS ♦ APPROXIMATIONS ♦ MONTE CARLO METHOD ♦ SAMPLING
Abstract Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x′; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-07-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 2


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