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A refined ring polymer contraction scheme for systems with electrostatic interactions

Abstract:

We have recently shown how path integral simulations can be streamlined by decomposing the potential into a sum of rapidly-varying short-range and slowly-varying long-range contributions. Here, we introduce an efficient way to perform this decomposition for systems with electrostatic interactions and illustrate the method with an application to a flexible water model. In the limit of large system size, where the calculation of long-range forces dominates, the present method enables path integ...

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Publication status:
Published

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Authors


Markland, TE More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
464
Issue:
4-6
Pages:
256-261
Publication date:
2008-10-23
DOI:
ISSN:
0009-2614
URN:
uuid:30b00c8d-6aaf-4670-aee9-5185b978fee0
Source identifiers:
40899
Local pid:
pubs:40899
Language:
English

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