|Author||Wilson, Blake A. ♦ Nielsen, Steven O. ♦ Gelb, Lev D.|
|Source||United States Department of Energy Office of Scientific and Technical Information|
|Subject Keyword||INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ BOUNDARY CONDITIONS ♦ COMPARATIVE EVALUATIONS ♦ ENTROPY ♦ FREE ENERGY ♦ HARD-SPHERE MODEL ♦ MONTE CARLO METHOD ♦ PARTITION FUNCTIONS ♦ PHASE DIAGRAMS ♦ PHASE SPACE|
|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.|
|Learning Resource Type||Article|
|Publisher Place||United States|
|Journal||Journal of Chemical Physics|
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