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Efficient stochastic thermostatting of path integral molecular dynamics.

Abstract:

The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high frequency normal modes on top of the physical vibrations of the system. Efficiently sampling such a wide range of frequencies provides a considerable thermostatting challenge. Here we introduce a simple stochastic path integral Langevin equation (PILE) thermostat...

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Publication status:
Published

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Publisher copy:
10.1063/1.3489925

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
More by this author
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:
133
Issue:
12
Pages:
124104
Publication date:
2010-09-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Keywords:
Pubs id:
pubs:71251
UUID:
uuid:fd659a5e-4796-482f-8f0c-6ecf7864cafa
Local pid:
pubs:71251
Source identifiers:
71251
Deposit date:
2012-12-19

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