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Free energy calculation of a soft sphere solid using an adaptive, importance sampling Monte Carlo algorithm
Author(s) -
Kulver Robert
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110409
Subject(s) - monte carlo method , monte carlo integration , thermodynamic integration , dynamic monte carlo method , monte carlo molecular modeling , hybrid monte carlo , monte carlo method in statistical physics , statistical physics , quasi monte carlo method , numerical integration , energy (signal processing) , partition function (quantum field theory) , algorithm , physics , mathematics , markov chain monte carlo , mathematical analysis , quantum mechanics , statistics
Using an adaptive, importance sampling Monte Carlo algorithm, the free energy and equation of state of a soft sphere solid are calculated. The Monte Carlo integration technique to be described is unlike standard methods in that it can evaluate directly the partition function and consequently the free energy of a solid. The results for a soft sphere solid are compared with data obtained from a thermodynamic integration method due to Hoover et al. 7 The equation of state obtained from Monte Carlo integration is in agreement with Hoover's method while the free energy calculations compare favorably only at densities greater than that of the freezing transition.