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On the dynamics of reaction coordinates in classical, time-dependent, many-body processes

Meyer, Hugues and Voigtmann, Thomas and Schilling, Tanja (2019) On the dynamics of reaction coordinates in classical, time-dependent, many-body processes. Journal of Chemical Physics, 150, p. 174118. American Institute of Physics (AIP). DOI: 10.1063/1.5090450 ISSN 0021-9606

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Abstract

Complex microscopic many-body processes are often interpreted in terms of so-called reaction coordinates, i.e., in terms of the evolution of a small set of coarse-grained observables. A rigorous method to produce the equation of motion of such observables is to use projection operator techniques, which split the dynamics of the observables into a main contribution and a marginal one. The basis of any derivation in this framework is the classical Heisenberg equation for an observable. If the Hamiltonian of the underlying microscopic dynamics and the observable under study do not explicitly depend on time, this equation is obtained by a straightforward derivation. However, the problem is more complicated if one considers Hamiltonians which depend on time explicitly as, e.g., in systems under external driving, or if the observable of interest has an explicit dependence on time. We use an analogy to fluid dynamics to derive the classical Heisenberg picture and then apply a projection operator formalism to derive the nonstationary generalized Langevin equation for a coarse-grained variable. We show, in particular, that the results presented for time-independent Hamiltonians and observables in the study by Meyer, Voigtmann, and Schilling, J. Chem. Phys. 147, 214110 (2017) can be generalized to the time-dependent case.

Item URL in elib:https://elib.dlr.de/127461/
Document Type:Article
Title:On the dynamics of reaction coordinates in classical, time-dependent, many-body processes
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Meyer, HuguesUniversitè du LuxembourgUNSPECIFIED
Voigtmann, ThomasThomas.Voigtmann (at) dlr.deUNSPECIFIED
Schilling, TanjaUniversität FreiburgUNSPECIFIED
Date:7 May 2019
Journal or Publication Title:Journal of Chemical Physics
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:150
DOI :10.1063/1.5090450
Page Range:p. 174118
Publisher:American Institute of Physics (AIP)
ISSN:0021-9606
Status:Published
Keywords:reaction coordinates, projection operator techniques, time-dependent Hamiltonian dynamics
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Research under Space Conditions
DLR - Research area:Raumfahrt
DLR - Program:R FR - Forschung unter Weltraumbedingungen
DLR - Research theme (Project):R - Vorhaben Materialdesign und neue Materialien
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Voigtmann, Dr.rer.nat. Thomas
Deposited On:20 May 2019 11:35
Last Modified:08 May 2020 03:00

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