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

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

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Title: Nested Sampling of Isobaric Phase Space for the Direct Evaluation of the Isothermal-Isobaric Partition Function of Atomic Systems
Author(s):
Wilson, Blake A. (UT Dallas);
Gelb, Lev D. (UT Dallas);
Nielsen, Steven O. (UT Dallas)
Item Type: Article
Keywords: Show Keywords
Description: Article figures in both high-res and PowerPoint formats available at publisher's website.
Abstract: Nested 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.
Publisher: American Institute of Physics
ISSN: 1089-7690
Persistent Link: http://hdl.handle.net/10735.1/4910
http://dx.doi.org/10.1063/1.4933309
Bibliographic Citation: Wilson, 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.
Terms of Use: ©2015 AIP Publishing, LLC

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