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Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.

Abstract:

We propose an approximate method for calculating Kubo-transformed real-time correlation functions involving position-dependent operators, based on path integral (Parrinello-Rahman) molecular dynamics. The method gives the exact quantum mechanical correlation function at time zero, exactly satisfies the quantum mechanical detailed balance condition, and for correlation functions of the form C(Ax)(t) and C(xB)(t) it gives the exact result for a harmonic potential. It also works reasonably well ...

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Publication status:
Published

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Publisher copy:
10.1063/1.1777575

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
The Journal of chemical physics
Volume:
121
Issue:
8
Pages:
3368-3373
Publication date:
2004-08-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:059cc2bd-784f-4d8e-933a-fc2f5eb8e214
Source identifiers:
32816
Local pid:
pubs:32816
Language:
English

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