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 polymer molecules in a melt using their center of mass as relevant variables. Through this example, we show that not only the effective potentials, but also the friction forces and the noise play a very important role in the dynamics.
Original language | English (US) |
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Pages (from-to) | 301-322 |
Number of pages | 22 |
Journal | Faraday discussions |
Volume | 144 |
DOIs | |
State | Published - 2009 |
ASJC Scopus subject areas
- Medicine(all)