Improved heat capacity estimator for path integral simulations
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 117, Issue: 7, Page: 3020-3026
2002
- 36Citations
- 35Captures
- 1Mentions
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Article Description
Several new estimators based on umbrella sampling which significantly improve the efficiency of path integral heat capacity C calculations are presented. As such, project estimators which has smaller fluctuations than the corresponding nonprojected estimators are proposed. These are applied to analytic potentials and potentials based on ab initio electronic structure. It is found that such estimators in most cases has significantly smaller variances than the nonprojected analogs without a significant increase in computational expense.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0037103802&origin=inward; http://dx.doi.org/10.1063/1.1493184; https://pubs.aip.org/jcp/article/117/7/3020/185919/Improved-heat-capacity-estimator-for-path-integral; http://scitation.aip.org/content/aip/journal/jcp/117/7/10.1063/1.1493184
AIP Publishing
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