Reference : On the non-stationary generalized Langevin Equation
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/39329
On the non-stationary generalized Langevin Equation
English
Meyer, Hugues mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit > ; Albert-Ludwigs-Universität Freiburg > Physikalisches Institut]
Voigtmann, Thomas mailto [Deutsches Zentrum für Luft- und Raumfahrt - DLR > Institut für Materialphysik im Weltraum > > ; Heinrich-Heine-Universität > Department of Physics]
Schilling, Tanja mailto [Albert-Ludwigs-Universität Freiburg > Physikalisches Institut]
7-Dec-2017
The Journal of chemical physics
147
21
214110
Yes
International
[en] In molecular dynamics simulations and single molecule experiments, observables are usually measured along dynamic trajectories and then averaged over an ensemble (“bundle”) of trajectories. Under stationary conditions, the time-evolution of such averages is described by the generalized Langevin equation. By contrast, if the dynamics is not stationary, it is not a priori clear which form the equation of motion for an averaged observable has. We employ the formalism of time-dependent projection operator techniques to derive the equation of motion for a non-equilibrium trajectory-averaged observable as well as for its non-stationary auto-correlation function. The equation is similar in structure to the generalized Langevin equation but exhibits a time-dependent memory kernel as well as a fluctuating force that implicitly depends on the initial conditions of the process. We also derive a relation between this memory kernel and the autocorrelation function of the fluctuating force that has a structure similar to a fluctuation-dissipation relation. In addition, we show how the choice of the projection operator allows us to relate the Taylor expansion of the memory kernel to data that are accessible in MD simulations and experiments, thus allowing us to construct the equation of motion. As a numerical example, the procedure is applied to Brownian motion initialized in non-equilibrium conditions and is shown to be consistent with direct measurements from simulations.
Fonds National de la Recherche - FnR
Researchers
http://hdl.handle.net/10993/39329
10.1063/1.5006980

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