Source:http://linkedlifedata.com/resource/pubmed/id/21766922
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
2
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| pubmed:dateCreated |
2011-7-19
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| pubmed:abstractText |
An efficient time-dependent importance sampling method is developed for the Monte Carlo calculation of time correlation functions via the initial value representation (IVR) of semiclassical (SC) theory. A prefactor-free time-dependent sampling function weights the importance of a trajectory based on the magnitude of its contribution to the time correlation function, and global trial moves are used to facilitate the efficient sampling the phase space of initial conditions. The method can be generally applied to sampling rare events efficiently while avoiding being trapped in a local region of the phase space. Results presented in the paper for two system-bath models demonstrate the efficiency of this new importance sampling method for full SC-IVR calculations.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Jul
|
| pubmed:issn |
1089-7690
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| pubmed:author | |
| pubmed:issnType |
Electronic
|
| pubmed:day |
14
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| pubmed:volume |
135
|
| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
024104
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| pubmed:year |
2011
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| pubmed:articleTitle |
Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions.
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| pubmed:affiliation |
Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720-1460, USA.
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| pubmed:publicationType |
Journal Article
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