Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.
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...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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2004
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| _version_ | 1797051397865209856 |
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| author | Craig, I Manolopoulos, D |
| author_facet | Craig, I Manolopoulos, D |
| author_sort | Craig, I |
| collection | OXFORD |
| description | 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 at short times for more general potentials and correlation functions, as we illustrate with some example calculations. The method provides a consistent improvement over purely classical molecular dynamics that is most apparent in the low-temperature regime. |
| first_indexed | 2024-03-06T18:18:58Z |
| format | Journal article |
| id | oxford-uuid:059cc2bd-784f-4d8e-933a-fc2f5eb8e214 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T18:18:58Z |
| publishDate | 2004 |
| record_format | dspace |
| spelling | oxford-uuid:059cc2bd-784f-4d8e-933a-fc2f5eb8e2142022-03-26T08:58:08ZQuantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:059cc2bd-784f-4d8e-933a-fc2f5eb8e214EnglishSymplectic Elements at Oxford2004Craig, IManolopoulos, DWe 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 at short times for more general potentials and correlation functions, as we illustrate with some example calculations. The method provides a consistent improvement over purely classical molecular dynamics that is most apparent in the low-temperature regime. |
| spellingShingle | Craig, I Manolopoulos, D Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. |
| title | Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. |
| title_full | Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. |
| title_fullStr | Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. |
| title_full_unstemmed | Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. |
| title_short | Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. |
| title_sort | quantum statistics and classical mechanics real time correlation functions from ring polymer molecular dynamics |
| work_keys_str_mv | AT craigi quantumstatisticsandclassicalmechanicsrealtimecorrelationfunctionsfromringpolymermoleculardynamics AT manolopoulosd quantumstatisticsandclassicalmechanicsrealtimecorrelationfunctionsfromringpolymermoleculardynamics |