dc.contributor.author
Reible, Benedikt
dc.contributor.author
Hartmann, Carsten
dc.contributor.author
Delle Site, Luigi
dc.date.accessioned
2022-10-13T08:58:28Z
dc.date.available
2022-10-13T08:58:28Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/36561
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-36274
dc.description.abstract
We generalise the two-sided Bogoliubov inequality for classical particles (Delle Site et al. in J Stat Mech Theory Exp 083201, 2017 to systems of quantum particles. As in the classical set-up, the inequality leads to upper and lower bounds for the free energy difference associated with the partitioning of a large system into smaller, independent subsystems. From a thermodynamic modelling point of view, the free energy difference determines the finite size correction needed to consistently treat a small system as a representation of a large system. Applications of the bounds to quantify finite size effects are ubiquitous in physics, chemistry, material science, or biology, to name just a few; in particular, it is relevant for molecular dynamics simulations in which a small portion of a system is usually taken as representative of the idealized large system.
en
dc.format.extent
17 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
Many-particle quantum systems
en
dc.subject
Interface energy
en
dc.subject
Finite size effects
en
dc.subject
Molecular simulations
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik::530 Physik
dc.title
Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
97
dcterms.bibliographicCitation.doi
10.1007/s11005-022-01586-3
dcterms.bibliographicCitation.journaltitle
Letters in Mathematical Physics
dcterms.bibliographicCitation.number
5
dcterms.bibliographicCitation.volume
112
dcterms.bibliographicCitation.url
https://doi.org/10.1007/s11005-022-01586-3
refubium.affiliation
Mathematik und Informatik
refubium.affiliation.other
Institut für Mathematik
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refubium.funding
Springer Nature DEAL
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
1573-0530
refubium.resourceType.provider
WoS-Alert