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dc.contributor.authorZhang, Chaoen
dc.contributor.authorSprik, Michielen
dc.date.accessioned2016-04-07T15:31:00Z
dc.date.available2016-04-07T15:31:00Z
dc.date.issued2016-04-05en
dc.identifier.citationZhang & Sprik. Physical Review B (2016) Vol. 93, Article 144201. doi: 10.1103/PhysRevB.93.144201en
dc.identifier.issn2469-9950
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/254867
dc.description.abstractThe static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite-temperature classical variant of the constant D method developed by Stengel, Spaldin, and Vanderbilt [Nat. Phys. 5, 304 (2009)]. There is also a modification of this scheme imposing fixed values of the macroscopic field E. The method is applied to the popular SPC/E model of liquid water. We compare four different estimates of the dielectric constant, two obtained from fluctuations of the polarization at D=0 and E=0 and two from the variation of polarization with finite D and E. It is found that all four estimates agree when properly converged. The computational effort to achieve convergence varies, however, with constant D calculations being substantially more efficient. We attribute this difference to the much shorter relaxation time of longitudinal polarization compared to transverse polarization accelerating constant D calculations.
dc.description.sponsorshipResearch fellowship (Grant No. ZH 477/1-1) provided by Deutsche Forschungsgemeinschaft (DFG) for C.Z. is gratefully acknowledged.
dc.languageEnglishen
dc.language.isoenen
dc.publisherAmerican Physical Society
dc.titleComputing the dielectric constant of liquid water at constant dielectric displacementen
dc.typeArticle
dc.description.versionThis is the author accepted manuscript. The final version is available from the American Physical Society via http://dx.doi.org/10.1103/PhysRevB.93.144201en
prism.number144201en
prism.publicationDate2016en
prism.publicationNamePhysical Review Ben
prism.volume93en
dcterms.dateAccepted2016-03-16en
rioxxterms.versionofrecord10.1103/PhysRevB.93.144201en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2016-04-05en
dc.contributor.orcidSprik, Michiel [0000-0001-7449-3408]
dc.identifier.eissn2469-9969
rioxxterms.typeJournal Article/Reviewen


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