Generalized dynamical thermostating technique

Brian B. Laird and Benedict J. Leimkuhler
Phys. Rev. E 68, 016704 – Published 29 July 2003
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Abstract

We demonstrate that the Nosé method for constant-temperature molecular-dynamics simulation [Mol. Phys. 52, 255 (1984)] can be substantially generalized by the addition of auxiliary variables to encompass an infinite variety of Hamiltonian thermostats. Such thermostats can be used to enhance ergodicity in systems, such as the one-dimensional harmonic oscillator or certain molecular systems, for which the standard Nosé-Hoover methods fail to reproduce converged canonical distributions. In this respect the method is similar in spirit to the method of Nosé-Hoover chains, but is both more general and Hamiltonian in structure (which allows for the use of efficient symplectic integration schemes). In particular, we show that, within the generalized Nosé formalism outlined herein, any Hamiltonian system can be thermostated with any other, including a copy of itself. This gives one an enormous flexibility in choosing the form of the thermostating bath. Numerical experiments are included in which a harmonic oscillator is thermostated with a collection of noninteracting harmonic oscillators as well as by a soft billiard system.

  • Received 2 April 2003

DOI:https://doi.org/10.1103/PhysRevE.68.016704

©2003 American Physical Society

Authors & Affiliations

Brian B. Laird

  • Department of Chemistry and Kansas Institute for Theoretical and Computational Science, University of Kansas, Lawrence, Kansas 66045, USA

Benedict J. Leimkuhler

  • Department of Mathematics and Computer Science, University of Leicester, Leicester LE1 7RH, United Kingdom

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Vol. 68, Iss. 1 — July 2003

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