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Journal article

Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics.

Abstract:

The maximum entropy analytic continuation (MEAC) and ring polymer molecular dynamics (RPMD) methods provide complementary approaches to the calculation of real time quantum correlation functions. RPMD becomes exact in the high temperature limit, where the thermal time betavariant Planck's over 2pi tends to zero and the ring polymer collapses to a single classical bead. MEAC becomes most reliable at low temperatures, where betavariant Planck's over 2pi exceeds the correlation time of interest ...

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Publication status:
Published

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Publisher copy:
10.1063/1.2786451

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
Volume:
127
Issue:
17
Pages:
174108
Publication date:
2007-11-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Source identifiers:
34039
Language:
English
Pubs id:
pubs:34039
UUID:
uuid:4e622558-2138-42c4-b5d6-8207a0f8a319
Local pid:
pubs:34039
Deposit date:
2012-12-19

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