Monte Carlo algorithms for expectation values of coordinate operators

DOI10.1016/0021-9991(91)90236-EMaRDI QIDQ1176463zbMATH OpenOpenAlexFDO

Authors R. N. Barnett, P. J. Reynolds, W. A. jun. Lester

Publication date 25 June 1992

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/0021-9991(91)90236-e

zbMATH Keywords

comparisoncoordinate operatorsHamiltonianMonte Carlo methodquantum mechanical expectationquantum Monte Carlo random walktagging algorithmvariancevariational Monte Carlo random walk

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Monte Carlo methods (65C05) Applications to the sciences (65Z05)

Review text

This paper deals with two efficient Monte Carlo approaches, quantum Monte Carlo (QMC) and variational Monte Carlo (VMC), to obtain the desired accuracy of quantum mechanical expectation values of coordinate operators, that do not commute with the Hamiltonian. First, a tagging algorithm is developed for efficiently counting the descendants of a walker during the QMC walk. A variant of the usual branching generally used in QMC walks is explored to reduce the statistical error in sampled values. Secondly, VMC approach with QMC side walks is described. It enables the computation of trial, mixed, and pure expectation values in a single calculation. Then, an approach is discussed for reducing statistical error in averages of odd powered coordinate operators. For purposes of evaluating the different approaches, a number of simple moments of charge distribution is computed. The appendix gives a comparison of the variance obtained for the weights when it is integer rounded versus when its full real value is kept.

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Cites work

• The simulation of quantum systems with random walks: A new algorithm for charged systems

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(9)

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• PROJECTION MONTE CARLO METHODS: AN ALGORITHMIC ANALYSIS
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• Radial distribution function in a diffusion Monte Carlo simulation of a fermion fluid between the ideal gas and the jellium model
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