Non-ergodicity of the Nosé-Hoover thermostatted harmonic oscillator

DOI10.1007/S00205-006-0029-1MaRDI QIDQ880932zbMATH OpenOpenAlexFDO

Authors F. Legoll, Mitchell Luskin, Richard Moeckel

Publication date 21 May 2007

Published in Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/math/0511178

zbMATH Keywords

KAM theoryharmonic oscillatornon-ergodicitycanonical Gibbs distributionNosé-Hoover thermostat

Mathematics Subject Classification ID

Nearly integrable Hamiltonian systems, KAM theory (70H08) Dynamical systems in numerical analysis (37N30)

Abstract: The Nose-Hoover thermostat is a deterministic dynamical system designed for computing phase space integrals for the canonical Gibbs distribution. Newton's equations are modified by coupling an additional reservoir variable to the physical variables. The correct sampling of the phase space according to the Gibbs measure is dependent on the Nose-Hoover dynamics being ergodic. Hoover presented numerical experiments that show the Nose-Hoover dynamics to be non-ergodic when applied to the harmonic oscillator. In this article, we prove that the Nose-Hoover thermostat does not give an ergodic dynamics for the one-dimensional harmonic oscillator when the ``mass of the reservoir is large. Our proof of non-ergodicity uses KAM theory to demonstrate the existence of invariant tori for the Nose-Hoover dynamical system that separate phase space into invariant regions. We present numerical experiments motivated by our analysis that seem to show that the dynamics is not ergodic even for a moderate thermostat mass. We also give numerical experiments of the Nose-Hoover chain with two thermostats applied to the one-dimensional harmonic oscillator. These experiments seem to support the non-ergodicity of the dynamics if the masses of the reservoirs are large enough and are consistent with ergodicity for more moderate masses.

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Cited in

(32)

• Ergodic time-reversible chaos for Gibbs' canonical oscillator
• Molecular Simulation in the Canonical Ensemble and Beyond
• Nosé-thermostated mechanical systems on the \(n\)-torus
• On integrability of the Nosé-Hoover oscillator and generalized Nosé-Hoover oscillator
• Double density dynamics: realizing a joint distribution of a physical system and a parameter system
• A gentle stochastic thermostat for molecular dynamics
• Invariant tori for multi-dimensional integrable Hamiltonians coupled to a single thermostat
• Horseshoes for singly thermostated Hamiltonians
• A Metropolis adjusted Nosé-Hoover thermostat
• Theoretical and numerical comparison of some sampling methods for molecular dynamics
• Maximizing information exchange between complex networks
• Cumulant analysis of the statistical properties of a deterministically thermostated harmonic oscillator
• Ergodic observables in non-ergodic systems: the example of the harmonic chain
• Ergodicity of a singly-thermostated harmonic oscillator
• Thermostats: Analysis and application
• A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale
• Adaptive thermostats for noisy gradient systems
• Non-ergodicity of Nosé–Hoover dynamics
• Nosé–Hoover nonequilibrium dynamics and statistical mechanics
• Ergodicity space for measure-preserving transformations
• The existence of invariant tori and quasiperiodic solutions of the Nosé-Hoover oscillator
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• On ergodicity for multidimensional harmonic oscillator systems with Nosé-Hoover-type thermostat
• Character of fluctuations in deterministically thermostatted nonequilibrium systems
• Integrability of the Nosé-Hoover equation
• Stability of motion induced by a point vortex under arbitrary polynomial perturbations
• Comparing the efficiencies of stochastic isothermal molecular dynamics methods
• The Langevin limit of the Nosé-Hoover-Langevin thermostat
• Herglotz' variational principle and Lax-Oleinik evolution
• On the rate of convergence to equilibrium of the Andersen thermostat in molecular dynamics
• Global structures of clew-shaped conservative chaotic flows in a class of 3D one-thermostat systems

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