相关论文: Minimal Modification to Nos\'e-Hoover Barostat Ena…
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…
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…
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…
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"…
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…
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…
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…
We consider stationary stochastic dynamical systems evolving on a compact metric space, by perturbing a deterministic dynamics with a random noise, added according to an arbitrary probabilistic distribution. We prove the maximal and…
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…
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…
Most deterministic schemes for controlling temperature by kinetic variables (NH thermsotat), configurational variables (BT thermostat) and all phase space variables (PB thermostat) are non-ergodic for systems with a few degrees of freedom.…
The widely used Nose-Hoover chain (NHC) thermostat in molecular dynamics simulations is generally believed to impart the canonical distribution as well as quasi- (i.e., space filling) ergodicity on the thermostatted physical system (PS).…
Considerable research has led to ergodic isothermal dynamics which can replicate Gibbs' canonical distribution for simple ( small ) dynamical problems. Adding one or two thermostat forces to the Hamiltonian motion equations can give an…
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…
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 ]…
Aspects of the Nos\'e and Nos\'e-Hoover dynamics developed in 1983-1984 along with Dettmann's closely related dynamics of 1996, are considered. We emphasize paradoxes associated with Liouville's Theorem. Our account is pedagogical, focused…
We prove a version of pointwise Ergodic Theorem for non-stationary random dynamical systems. Also, we discuss two specific examples where the result is applicable: non-stationary iterated function systems and non-stationary random matrix…
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)…
In the first part of the note we analyze the long time behaviour of a two dimensional stochastic Navier--Stokes equations system on a torus with a degenerate, one dimensional noise. In particular, for some initial data and noises we…
In this work we present a calculation of the hamiltonian variables solving the molecular dynamics equations of motion for a system of nuclear matter relevant to the description of nuclear pasta. The temperature is kept fixed by using the…