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Extrapolation of the time‐step bias in diffusion quantum Monte Carlo by a differential sampling technique
Author(s) -
Garmer David R.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100205
Subject(s) - monte carlo method , quantum monte carlo , dynamic monte carlo method , monte carlo method in statistical physics , extrapolation , quasi monte carlo method , hybrid monte carlo , monte carlo integration , monte carlo molecular modeling , diffusion monte carlo , statistical physics , computer science , algorithm , importance sampling , computation , mathematics , diffusion , mathematical optimization , markov chain monte carlo , physics , mathematical analysis , statistics , quantum mechanics
A new method of eliminating the finite‐time‐step error inherent in diffusion quantum Monte Carlo is presented, utilizing an improved version of the existing differential techniques. An implementation is described and results of several small but representative calculations are discussed. The pertinent computation requirements on these systems were reduced by up to a factor of five by the new algorithm. It is speculated that this method may be easily applied to other quantum Monte Carlo and discretized path integral Monte Carlo techniques having related finite step‐size errors with a possibility of obtaining similar good results.