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The Journal of Chemical Physics
Article
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Article . 2002
License: CC 0
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The Journal of Chemical Physics
Article . 2002 . Peer-reviewed
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An improved thermodynamic energy estimator for path integral simulations

Authors: Glaesemann, Kurt R.; Fried, Laurence E.;

An improved thermodynamic energy estimator for path integral simulations

Abstract

A new path integral energy estimator is presented that improves upon the thermodynamic energy estimator via a free particle projection. This centroid thermodynamic estimator significantly reduces the numerical noise of the thermodynamic estimator. The debate as to which estimator is better (virial, centroid virial, or thermodynamic) is partially resolved. The centroid estimators are found to be significantly better than their noncentroid analogues. The new centroid thermodynamic estimator has accuracy close to the centroid virial estimator, and may have particular advantages when derivatives of the potential are expensive to evaluate.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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30
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34
21
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