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Thermodynamic integration from classical to quantum mechanics
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Habershon, Scott and Manolopoulos, David E. (2011) Thermodynamic integration from classical to quantum mechanics. Journal of Chemical Physics , Vol. 135 (No. 22). p. 224111. doi:10.1063/1.3666011 ISSN 1089-7690.
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Official URL: http://link.aip.org/link/?JCP/135/224111/1
Abstract
We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 1089-7690 | ||||
Official Date: | 2011 | ||||
Dates: |
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Volume: | Vol. 135 | ||||
Number: | No. 22 | ||||
Page Range: | p. 224111 | ||||
DOI: | 10.1063/1.3666011 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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