Mori–Zwanzig formalism as a practical computational tool
Abstract
An operational procedure is presented to compute explicitly the different terms in the generalized Langevin equation (GLE) for a few relevant variables obtained within Mori–Zwanzig formalism. The procedure amounts to introducing an artificial controlled parameter which can be tuned in such a way that the so-called projected dynamics becomes explicit and the GLE reduces to a Markovian equation. The projected dynamics can be realised in practice by introducing constraints, and it is shown that the Green–Kubo formulae computed with these dynamics do not suffer from the plateau problem. The methodology is illustrated in the example of star
- This article is part of the themed collection: Multiscale Modelling of Soft Matter