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Lattice-switching Monte Carlo method for crystals of flexible molecules
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Bridgwater, Sally and Quigley, David (2014) Lattice-switching Monte Carlo method for crystals of flexible molecules. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Volume 90 (Number 6). Article number 063313. doi:10.1103/PhysRevE.90.063313
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Official URL: http://dx.doi.org/10.1103/PhysRevE.90.063313
Abstract
We discuss implementation of the lattice-switching Monte Carlo method (LSMC) as a binary sampling between two synchronized Markov chains exploring separated minima in the potential energy landscape. When expressed in this fashion, the generalization to more complex crystals is straightforward. We extend the LSMC method to a flexible model of linear alkanes, incorporating bond length and angle constraints. Within this model, we accurately locate a transition between two polymorphs of n-butane with increasing density, and suggest this as a benchmark problem for other free-energy methods.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QA Mathematics Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software |
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| Divisions: | Faculty of Science > Physics Faculty of Science > Centre for Scientific Computing |
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| Library of Congress Subject Headings (LCSH): | Lattice theory, Monte Carlo method, Markov processes | ||||||
| Journal or Publication Title: | Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) | ||||||
| Publisher: | American Physical Society | ||||||
| ISSN: | 1539-3755 | ||||||
| Official Date: | 19 December 2014 | ||||||
| Dates: |
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| Date of first compliant deposit: | 28 December 2015 | ||||||
| Volume: | Volume 90 | ||||||
| Number: | Number 6 | ||||||
| Article Number: | Article number 063313 | ||||||
| DOI: | 10.1103/PhysRevE.90.063313 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access | ||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||||
| Grant number: | EP/H00341X/1 (EPSRC), EP/K000128/1 (EPSRC) |
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