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On the short-time limit of ring polymer molecular dynamics.

Abstract:

We examine the short-time accuracy of a class of approximate quantum dynamical techniques that includes the centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD) methods. Both of these methods are based on the path integral molecular dynamics (PIMD) technique for calculating the exact static equilibrium properties of quantum mechanical systems. For Kubo-transformed real-time correlation functions involving operators that are linear functions of positions or momenta, the...

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Publication status:
Published

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Publisher copy:
10.1063/1.2357599

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Journal of chemical physics More from this journal
Volume:
125
Issue:
12
Pages:
124105
Publication date:
2006-09-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:33619
UUID:
uuid:f934618e-f655-4191-9f75-cb6096843907
Local pid:
pubs:33619
Source identifiers:
33619
Deposit date:
2012-12-19

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