Related papers: Improving the ergodic characteristics of thermosta…
Thermostats are dynamic equations used to model thermodynamic variables in molecular dynamics. The applicability of thermostats is based on the ergodic hypothesis. The most commonly used thermostats are designed according to the…
Although Nose's thermostated mechanics is formally consistent with Gibbs' canonical ensemble, the thermostated Nose-Hoover ( harmonic ) oscillator, with its mean kinetic temperature controlled, is far from ergodic. Much of its phase space…
Ergodicity of the systems with Nos\'e-Hoover thermostat are studied. The dynamics of the heatbath variables are investigated and they can be periodic when the system has quick oscillation. The periodic behaviour of them causes the system to…
One-variable thermostats are studied as a generalization of the Nos\'e--Hoover method which is aimed to achieve Gibbs' canonical distribution with conserving the time-reversibility. A condition for equations of motion for the system with…
A simple proof and detailed analysis on the non-ergodicity for multidimensional harmonic oscillator systems with Nose-Hoover type thermostat are given. The origin of the nonergodicity is symmetries in the multidimensional target physical…
The numerical integration of the Nose-Hoover dynamics gives a deterministic method that is used to sample the canonical Gibbs measure. The Nose-Hoover dynamics extends the physical Hamiltonian dynamics by the addition of a "thermostat"…
A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts…
The relative stability and ergodicity of deterministic time-reversible thermostats, both singly and in coupled pairs, are assessed through their Lyapunov spectra. Five types of thermostat are coupled to one another through a single…
We analyze the ergodicity of three one-dimensional Hamiltonian systems, with harmonic, quartic and Mexican-hat potentials, coupled to the logistic thermostat. As criteria for ergodicity we employ: the independence of the Lyapunov spectrum…
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…
We investigate the ergodicity and "hot solvent/cold solute" problems in molecular dynamics simulations. While the kinetic moments and the stimulated Nos\'e--Hoover methods improve the ergodicity of a harmonic-oscillator system, both methods…
We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…
We propose a stochastic order parameter equation for describing phase coexistence in steady heat conduction near equilibrium. By analyzing the stochastic dynamics with a non-equilibrium adiabatic boundary condition, where total energy is…
In this paper we formulate Bulgac-Kusnezov constant temperature dynamics in phase space by means of non-Hamiltonian brackets. Two generalized versions of the dynamics are similarly defined: one where the Bulgac-Kusnezov demons are globally…
A holonomic constraint is used to enforce a constant instantaneous configurational temperature on an equilibrium system. Three sets of equations of motion are obtained, differing according to the way in which the holonomic constraint is…
Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…
We show that fundamental thermodynamic relations can be derived from deterministic mechanics for a non-ergodic system. This extend a similar derivation for ergodic systems and suggests that ergodicity should not be considered as a…
In their seminal work, Fermi, Pasta, Ulam and Tsingou explored the connection between statistical mechanics and dynamical properties, such as chaos and ergodicity. Even today, seventy years later, the topic is not fully understood: while…
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…
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 ]…