Mori-Zwanzig formalism as a practical computational tool

Carmen Hijón, Pep Español, Eric Vanden Eijnden, Rafael Delgado-Buscalioni

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)301-322
Number of pages22
JournalFaraday Discussions
Volume144
DOIs
StatePublished - 2009

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formalism
Stars
center of mass
plateaus
Polymers
friction
methodology
Friction
stars
Molecules
polymers
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Mori-Zwanzig formalism as a practical computational tool. / Hijón, Carmen; Español, Pep; Vanden Eijnden, Eric; Delgado-Buscalioni, Rafael.

In: Faraday Discussions, Vol. 144, 2009, p. 301-322.

Research output: Contribution to journalArticle

Hijón, Carmen ; Español, Pep ; Vanden Eijnden, Eric ; Delgado-Buscalioni, Rafael. / Mori-Zwanzig formalism as a practical computational tool. In: Faraday Discussions. 2009 ; Vol. 144. pp. 301-322.
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