dc.contributor.author
Tepper, Lucas
dc.contributor.author
Dalton, Benjamin
dc.contributor.author
Netz, Roland R.
dc.date.accessioned
2024-05-06T07:23:39Z
dc.date.available
2024-05-06T07:23:39Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/43224
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-42940
dc.description.abstract
Memory effects emerge as a fundamental consequence of dimensionality reduction when low-dimensional observables are used to describe the dynamics of complex many-body systems. In the context of molecular dynamics (MD) data analysis, accounting for memory effects using the framework of the generalized Langevin equation (GLE) has proven efficient, accurate, and insightful, particularly when working with high-resolution time series data. However, in experimental systems, high-resolution data are often unavailable, raising questions about the impact of the data resolution on the estimated GLE parameters. This study demonstrates that direct memory extraction from time series data remains accurate when the discretization time is below the memory time. To obtain memory functions reliably, even when the discretization time exceeds the memory time, we introduce a Gaussian Process Optimization (GPO) scheme. This scheme minimizes the deviation of discretized two-point correlation functions between time series data and GLE simulations and is able to estimate accurate memory kernels as long as the discretization time stays below the longest time scale in the data, typically the barrier crossing time.
en
dc.format.extent
8 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::541 Physikalische Chemie
dc.title
Accurate Memory Kernel Extraction from Discretized Time-Series Data
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.doi
10.1021/acs.jctc.3c01289
dcterms.bibliographicCitation.journaltitle
Journal of Chemical Theory and Computation
dcterms.bibliographicCitation.number
8
dcterms.bibliographicCitation.pagestart
3061
dcterms.bibliographicCitation.pageend
3068
dcterms.bibliographicCitation.volume
20
dcterms.bibliographicCitation.url
https://doi.org/10.1021/acs.jctc.3c01289
refubium.affiliation
Physik
refubium.funding
ACS Publications
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1549-9626