Nested Sampling of Isobaric Phase Space for the Direct Evaluation of the Isothermal-Isobaric Partition Function of Atomic Systems

dc.contributor.authorWilson, Blake A.en_US
dc.contributor.authorGelb, Lev D.en_US
dc.contributor.authorNielsen, Steven O.en_US
dc.contributor.utdAuthorWilson, Blake A.en_US
dc.contributor.utdAuthorGelb, Lev D.en_US
dc.contributor.utdAuthorNielsen, Steven O.en_US
dc.date.accessioned2016-07-07T15:22:36Z
dc.date.available2016-07-07T15:22:36Z
dc.date.created2015-10-21
dc.descriptionarticle figures in both high-res and PowerPoint formats available at publisher's website.en_US
dc.description.abstractNested Sampling (NS) is a powerful athermal statistical mechanical sampling technique that directly calculates the partition function, and hence gives access to all thermodynamic quantities in absolute terms, including absolute free energies and absolute entropies. NS has been used predominately to compute the canonical (NVT) partition function. Although NS has recently been used to obtain the isothermal-isobaric (NPT) partition function of the hard sphere model, a general approach to the computation of the NPT partition function has yet to be developed. Here, we describe an isobaric NS (IBNS) method which allows for the computation of the NPT partition function of any atomic system. We demonstrate IBNS on two finite Lennard-Jones systems and confirm the results through comparison to parallel tempering Monte Carlo. Temperature-entropy plots are constructed as well as a simple pressure-temperature phase diagram for each system. We further demonstrate IBNS by computing part of the pressure-temperature phase diagram of a Lennard-Jones system under periodic boundary conditions.en_US
dc.identifier.bibliographicCitationWilson, Blake A., Lev D. Gelb, and Steven O. Nielsen. 2015. "Nested sampling of isobaric phase space for the direct evaluation of the isothermal-isobaric partition function of atomic systems." The Journal of Chemical Physics 143(15), doi:10.1063/1.4933309.en_US
dc.identifier.issn1089-7690en_US
dc.identifier.issue15en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/4910
dc.identifier.volume143en_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.urihttp://dx.doi.org/10.1063/1.4933309
dc.rights©2015 AIP Publishing, LLCen_US
dc.source.journalThe Journal of Chemical Physicsen_US
dc.subjectEnthalpyen_US
dc.subjectEntropyen_US
dc.subjectHeat capacityen_US
dc.subjectPotential energyen_US
dc.subjectPhase transformations (Statistical physics)en_US
dc.titleNested Sampling of Isobaric Phase Space for the Direct Evaluation of the Isothermal-Isobaric Partition Function of Atomic Systemsen_US
dc.type.genrearticleen_US

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