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Memory expansion for diffusion coefficients

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Ying, S. C.
dc.contributor.author Vattulainen, Ilpo
dc.contributor.author Merikoski, J.
dc.contributor.author Hjelt, T.
dc.contributor.author Ala-Nissilä, Tapio
dc.date.accessioned 2015-04-29T09:00:37Z
dc.date.available 2015-04-29T09:00:37Z
dc.date.issued 1998
dc.identifier.citation Ying, S. C. & Vattulainen, I. & Merikoski, J. & Hjelt, T. & Ala-Nissilä, Tapio. 1998. Memory expansion for diffusion coefficients. Physical Review B. Volume 58, Issue 4. P. 2170-2178. ISSN 1098-0121 (printed). DOI: 10.1103/physrevb.58.2170. en
dc.identifier.issn 1098-0121 (printed)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/15829
dc.description.abstract We present a memory expansion for macroscopic transport coefficients such as the collective and tracer diffusion coefficients DC and DT, respectively. The successive terms in this expansion for DC describe rapidly decaying memory effects of the center-of-mass motion, leading to fast convergence when evaluated numerically. For DT, one obtains an expansion of similar form that contains terms describing memory effects in single-particle motion. As an example we evaluate DC and DT for three strongly interacting surface systems through Monte Carlo simulations, and for a simple model diffusion system via molecular dynamics calculations. We show that the numerical method provides a speedup of about two orders of magnitude in computational time as compared with the standard methods, when collective diffusion is concerned. For tracer diffusion, the speedup is not quite as significant. Our studies using the memory expansion provide information of the nature of memory effects in diffusion and suggest a nontrivial power-law behavior of memory terms at intermediate times. We also discuss the application of the present approach to studies of other transport coefficients. en
dc.format.extent 2170-2178
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 58, Issue 4
dc.rights © 1998 American Physical Society (APS). http://www.aps.org en
dc.subject.other Physics en
dc.title Memory expansion for diffusion coefficients en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Department of Applied Physics en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.subject.keyword macroscopic transport coefficients en
dc.subject.keyword memory expansions en
dc.subject.keyword surface systems en
dc.subject.keyword Monte Carlo simulations en
dc.subject.keyword numerical methods en
dc.identifier.urn URN:NBN:fi:aalto-201504282486
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.58.2170
dc.type.version Final published version en

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