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How to remove the spurious resonances from ring polymer molecular dynamics

Abstract:

Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual differences, practical implementations of these methods differ in just two respects: the choice of the Parrinello-Rahman mass matrix and whether or not a thermostat is applied to the internal modes of the ring polymer during the dynamics. Here, we explore a metho...

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Publication status:
Published
Peer review status:
Peer reviewed

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Files:
Publisher copy:
10.1063/1.4883861

Authors


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Role:
Author
ORCID:
0000-0002-3552-0677
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Edmund Hall
Role:
Author
ORCID:
0000-0002-7111-0763
Publisher:
AIP Publishing Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
140
Issue:
23
Pages:
1-12
Publication date:
2014-06-20
Acceptance date:
2014-06-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Pmid:
24952532
Source identifiers:
467074
Language:
English
Keywords:
Pubs id:
pubs:467074
UUID:
uuid:e7b5bc5c-7336-4288-b004-afb98f2df353
Local pid:
pubs:467074
Deposit date:
2018-04-12

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