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Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables
Author(s) -
Jaegil Kim,
Thomas Keyes,
John E. Straub
Publication year - 2011
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3626150
Subject(s) - histogram , ising model , mathematics , entropy (arrow of time) , algorithm , inverse , partition (number theory) , iterative method , statistical physics , computer science , artificial intelligence , image (mathematics) , physics , combinatorics , geometry , quantum mechanics
We present an iteration-free weighted histogram method in terms of intensive variables that directly determines the inverse statistical temperature, β(S) = ∂S/∂E, with S the microcanonical entropy. The method eliminates iterative evaluations of the partition functions intrinsic to the conventional approach and leads to a dramatic acceleration of the posterior analysis of combining statistically independent simulations with no loss in accuracy. The synergistic combination of the method with generalized ensemble weights provides insights into the nature of the underlying phase transitions via signatures in β(S) characteristic of finite size systems. The versatility and accuracy of the method is illustrated for the Ising and Potts models.

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