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dc.contributor.authorKadoura, Ahmad Salim
dc.contributor.authorSalama, Amgad
dc.contributor.authorSun, Shuyu
dc.date.accessioned2015-06-10T18:39:11Z
dc.date.available2015-06-10T18:39:11Z
dc.date.issued2015-06-01
dc.identifier.citationSwitching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme 2015, 51:1259 Procedia Computer Science
dc.identifier.issn18770509
dc.identifier.doi10.1016/j.procs.2015.05.309
dc.identifier.urihttp://hdl.handle.net/10754/556721
dc.description.abstractRecently, we have developed several techniques in order to accelerate Monte Carlo (MC) molecular simulations. For that purpose, two strategies were followed. In the first, new algorithms were proposed as a set of early rejection schemes performing faster than the conventional algorithm while preserving the accuracy of the method. On the other hand, a reweighting and reconstruction scheme was introduced that is capable of retrieving primary quantities and second derivative properties at several thermodynamic conditions from a single MC Markov chain. The latter scheme, was first developed to extrapolate quantities in NV T ensemble for struc- tureless Lennard-Jones particles. However, it is evident that for most real life applications the NpT ensemble is more convenient, as pressure and temperature are usually known. Therefore, in this paper we present an extension to the reweighting and reconstruction method to solve NpT problems utilizing the same Markov chains generated by the NV T ensemble simulations. Eventually, the new approach allows elegant switching between the two ensembles for several quantities at a wide range of neighboring thermodynamic conditions.
dc.publisherElsevier BV
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S1877050915011175
dc.rightsArchived with thanks to Procedia Computer Science, Under a Creative Commons license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectNV T and NpT ensembles
dc.subjectMonte Carlo Markov chain
dc.subjectReweighting and reconstruction
dc.titleSwitching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme
dc.typeConference Paper
dc.contributor.departmentComputational Transport Phenomena Lab
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalProcedia Computer Science
dc.conference.date2002-04-21 to 2002-04-24
dc.conference.nameInternational Conference on Computational Science, ICCS 2002
dc.conference.locationAmsterdam, NLD
dc.eprint.versionPublisher's Version/PDF
kaust.personKadoura, Ahmad Salim
kaust.personSalama, Amgad
kaust.personSun, Shuyu
refterms.dateFOA2018-06-13T12:22:18Z
dc.date.published-online2015-06-01
dc.date.published-print2015


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