dc.contributor.author
Koltai, Péter
dc.contributor.author
Ciccotti, Giovanni
dc.contributor.author
Schütte, Christof
dc.date.accessioned
2018-06-08T10:24:33Z
dc.date.available
2017-02-01T10:56:28.429Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/20382
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-23685
dc.description.abstract
Unlike for systems in equilibrium, a straightforward definition of a
metastable set in the non-stationary, non-equilibrium case may only be given
case-by-case—and therefore it is not directly useful any more, in particular
in cases where the slowest relaxation time scales are comparable to the time
scales at which the external field driving the system varies. We generalize
the concept of metastability by relying on the theory of coherent sets. A pair
of sets A and B is called coherent with respect to the time interval [t1, t2]
if (a) most of the trajectories starting in A at t1 end up in B at t2 and (b)
most of the trajectories arriving in B at t2 actually started from A at t1.
Based on this definition, we can show how to compute coherent sets and then
derive finite-time non-stationary Markov state models. We illustrate this
concept and its main differences to equilibrium Markov state modeling on
simple, one-dimensional examples.
en
dc.rights.uri
http://publishing.aip.org/authors/web-posting-guidelines
dc.subject.ddc
500 Naturwissenschaften und Mathematik
dc.title
On metastability and Markov state models for non-stationary molecular dynamics
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
Journal of Chemical Physics. - 145 (2016), 17, Artike Nr. 174704
dcterms.bibliographicCitation.doi
10.1063/1.4966157
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1063/1.4966157
refubium.affiliation
Mathematik und Informatik
de
refubium.mycore.fudocsId
FUDOCS_document_000000026234
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000007606
dcterms.accessRights.openaire
open access