Non-ergodicity of the Nosé-Hoover thermostatted harmonic oscillator

DOI10.1007/S00205-006-0029-1zbMATH Open1122.82002arXivmath/0511178OpenAlexW2145684950MaRDI QIDQ880932FDOQ880932

Richard Moeckel, Mitchell Luskin, F. Legoll

Publication date: 21 May 2007

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

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.

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

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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)

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Cited In (30)

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

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