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Efficient calculation of unbiased expectation values in diffusion quantum Monte Carlo

journal contribution
posted on 2024-11-01, 13:24 authored by Manolo Per, Ian Snook, Salvy RussoSalvy Russo
Despite the proven utility of quantum Monte Carlo methods in addressing the quantum many-body problem, many important observables are difficult to calculate due to the presence of large, and sometimes divergent, statistical errors. The present state of the art allows the construction of renormalized estimators which result in finite variances, but which invariably include some systematic bias. We present a simple method for calculating unbiased expectation values of local operators in the diffusion quantum Monte Carlo method which is applicable to both bare and renormalized estimators, allowing the accurate calculation of important properties such as forces.

History

Related Materials

  1. 1.
    DOI - Is published in 10.1103/PhysRevB.86.201107
  2. 2.
    ISSN - Is published in 10980121

Journal

Physical Review B

Volume

86

Number

201107

Issue

20

Start page

1

End page

4

Total pages

4

Publisher

American Physical Society

Place published

United States

Language

English

Copyright

© 2012 American Physical Society

Former Identifier

2006041046

Esploro creation date

2020-06-22

Fedora creation date

2013-05-28

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