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A thermostat algorithm generating target ensembles | | A. Bravetti
; D. Tapias
; | | Date: |
14 Oct 2015 | | Abstract: | We present a deterministic dynamical system that generates any prescribed
target distribution as the equilibrium distribution. In particular, akin to the
famous non-Hamiltonian models of Nos’e-Hoover and Andersen that generate
canonical and constant pressure ensembles in the physical phase space
respectively, in this work we present a non-Hamiltonian system in an extended
phase space stemming from contact geometry and show that it can be used to
induce any desired target invariant measure on the physical phase space when
the extra degree of freedom is integrated out. This result is of primary
interest in order to perform molecular dynamics simulations of different
ensembles. As an example, we apply our algorithm to derive the equations of
motion that induce Gibbs and Tsallis distributions. Moreover, from the latter
case we infer an interpretation for Tsallis nonextensivity parameter $q$, which
turns out to be related to the number of the physical degrees of freedom in the
system. | | Source: | arXiv, 1510.3942 | | Services: | Forum | Review | PDF | Favorites | |
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