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Article Dans Une Revue Journal of Chemical Physics Année : 2022

Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation

Résumé

Generalized Langevin equations with non-linear forces and position-dependent linear friction memory kernels, such as commonly used to describe the effective dynamics of coarse-grained variables in molecular dynamics, are rigorously derived within the Mori–Zwanzig formalism. A fluctuation–dissipation theorem relating the properties of the noise to the memory kernel is shown. The derivation also yields Volterra-type equations for the kernel, which can be used for a numerical parametrization of the model from all-atom simulations.
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Dates et versions

hal-03714956 , version 1 (06-07-2022)

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Hadrien Vroylandt, Pierre Monmarché. Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation. Journal of Chemical Physics, 2022, 156 (24), pp.244105. ⟨10.1063/5.0094566⟩. ⟨hal-03714956⟩
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