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Direct computation of the quantum partition function by path-integral nested sampling
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Szekeres, Béla, Pártay, Lívia B. and Mátyus, Edit (2018) Direct computation of the quantum partition function by path-integral nested sampling. Journal of Chemical Theory and Computation, 14 (8). pp. 4353-4359. doi:10.1021/acs.jctc.8b00368 ISSN 1549-9618.
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Official URL: http://dx.doi.org/10.1021/acs.jctc.8b00368
Abstract
In the present work we introduce a computational approach to the absolute rovibrational quantum partition function using the path-integral formalism of quantum mechanics in combination with the nested sampling technique. The numerical applicability of path-integral nested sampling is demonstrated for small molecules of spectroscopic interest. The computational cost of the method is determined by the evaluation time of a point on the potential energy surface (PES). For efficient PES implementations, the path-integral nested sampling method can be a viable alternative to the direct-Boltzmann-summation technique of variationally computed rovibrational energies, especially for medium-sized molecules and at elevated temperatures.
Item Type: | Journal Article | ||||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Journal or Publication Title: | Journal of Chemical Theory and Computation | ||||||||
Publisher: | American Chemical Society | ||||||||
ISSN: | 1549-9618 | ||||||||
Official Date: | 14 August 2018 | ||||||||
Dates: |
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Volume: | 14 | ||||||||
Number: | 8 | ||||||||
Page Range: | pp. 4353-4359 | ||||||||
DOI: | 10.1021/acs.jctc.8b00368 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
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