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Title: The canonical ensemble via symplectic integrators using Nosé and Nosé–Poincaré chains
Authors: Leimkuhler, Benedict J.
Sweet, Christopher R.
First Published: 1-Jul-2004
Publisher: American Institute of Physics (AIP)
Citation: Journal of Chemical Physics, 2004, 121 (1), 08.
Abstract: Simulations that sample from the canonical ensemble can be generated by the addition of a single degree of freedom, provided that the system is ergodic, as described by Nosé with subsequent modifications by Hoover to allow sampling in real time. Nosé–Hoover dynamics is not ergodic for small or stiff systems and the addition of auxiliary thermostats is needed to overcome this deficiency. Nosé–Hoover dynamics, like its derivatives, does not have a Hamiltonian structure, precluding the use of symplectic integrators which are noted for their long term stability and structure preservation. As an alternative to Nosé–Hoover, the Hamiltonian Nosé–Poincaré method was proposed by Bond, Laird, and Leimkuhler [J. Comput. Phys. 151, 114 (1999)], but the straightforward addition of thermostatting chains does not sample from the canonical ensemble. In this paper a method is proposed whereby additional thermostats can be applied to a Hamiltonian system while retaining sampling from the canonical ensemble. This technique has been used to construct thermostatting chains for the Nosé and Nosé–Poincaré methods.
DOI Link: 10.1063/1.1740753
ISSN: 0021-9606
eISSN: 1089-7690
Version: Publisher Version
Status: Peer-reviewed
Type: Journal Article
Rights: Copyright 2004 American Institute of Physics. Deposited with reference to the publisher's archiving policy available from the SHERPA/RoMEO website. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, 2004, 121 (1), 08 and may be found at
Appears in Collections:Published Articles, Dept. of Mathematics

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