Ergodicity of Thermostat Family of Nos\'e--Hoover type

Dynamical equations describing physical systems at statistical equilibrium are commonly extended by mathematical tools called "thermostats". These tools are designed for sampling ensembles of statistical mechanics. We propose a dynamic principle for derivation of stochastic and deterministic thermostats. It is based on fundamental physical assumptions such that the canonical measure is invariant for the thermostat dynamics. This is a clear advantage over a range of recently p...

To follow up recent work of Xiao-Song Yang on the Nos\'e-Hoover oscillator we consider Dettmann's harmonic oscillator, which relates Yang's ideas directly to Hamiltonian mechanics. We also use the Hoover-Holian oscillator to relate our mechanical studies to Gibbs' statistical mechanics. All three oscillators are described by a coordinate $q$ and a momentum $p$. Additional control variables $(\zeta, \xi)$ vary the energy. Dettmann's description includes a time-scaling variable...

One dimensional systems are under intense investigation, both from theoretical and experimental points of view, since they have rather peculiar characteristics which are of both conceptual and technological interest. We analyze the dependence of the behaviour of one dimensional, time reversal invariant, nonequilibrium systems on the parameters defining their microscopic dynamics. In particular, we consider chains of identical oscillators interacting via hard core elastic coll...

We propose a novel type of ergostats and thermostats for molecular dynamics simulations. A general class of active particle swarm models is considered, where any specific total energy (alternatively any specific temperature) can be provided at a fixed point of the evolution of the swarm. We identify the extended system feedback force of the Nos\'e - Hoover thermostat with the "internal energy" variable of active Brownian motion.

For a harmonic oscillator, Nos\'e's single-thermostat approach to simulating Gibbs' canonical ensemble with dynamics samples only a small fraction of the phase space. Nos\'e's approach has been improved in a series of three steps: [ 1 ] several two-thermostat sets of motion equations have been found which cover the complete phase space in an ergodic fashion, [ 2 ] sets of single-thermostat motion equations, exerting "weak control" over both forces and momenta, have been shown...

We present a deterministic algorithm called contact density dynamics that generates any prescribed target distribution in the physical phase space. Akin to the famous model of Nos\'e-Hoover, our algorithm is based on a non-Hamiltonian system in an extended phase space. However the equations of motion in our case follow from contact geometry and we show that in general they have a similar form to those of the so-called density dynamics algorithm. As a prototypical example, we ...

We study a stochastic perturbation of the Nos\'e-Hoover equation (called the Nos\'e-Hoover equation under Brownian heating) and show that the dynamics converges at a geometric rate to the augmented Gibbs measure in a weighted total variation distance. The joint marginal distribution of the position and momentum of the particles in turn converges exponentially fast in a similar sense to the canonical Boltzmann-Gibbs distribution. The result applies to a general number of parti...

Nos\'e and Hoover's 1984 work showed that although Nos\'e and Nos\'e-Hoover dynamics were both consistent with Gibbs' canonical distribution neither dynamics, when applied to the harmonic oscillator, provided Gibbs' Gaussian distribution. Further investigations indicated that two independent thermostat variables are necessary, and often sufficient, to generate Gibbs' canonical distribution for an oscillator. Three successful time-reversible and deterministic sets of two-therm...

We investigate the stationary and dynamic properties of the celebrated Nos\'e-Hoover dynamics of many-body interacting Hamiltonian systems, with an emphasis on the effect of inter-particle interactions. To this end, we consider a model system with both short- and long-range interactions. The Nos\'e-Hoover dynamics aims to generate the canonical equilibrium distribution of a system at a desired temperature by employing a set of time-reversible, deterministic equations of motio...

A novel method is introduced in order to treat the dissipative dynamics of quantum systems interacting with a bath of classical degrees of freedom. The method is based upon an extension of the Nos\`e-Hoover chain (constant temperature) dynamics to quantum-classical systems. Both adiabatic and nonadiabatic numerical calculations on the relaxation dynamics of the spin-boson model show that the quantum-classical Nos\`e-Hoover chain dynamics represents the thermal noise of the ba...