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