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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Mori-Zwanzig formalism as a practical computational tool'. Together they form a unique fingerprint.

  • Cite this