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

H Vroylandt and P Monmarche, JOURNAL OF CHEMICAL PHYSICS, 156, 244105 (2022).

DOI: 10.1063/5.0094566

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. Published under an exclusive license by AIP Publishing.

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