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2 Computational Methods in Science and Technology

2 2019

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The Nosé-Hoover, Dettmann, and Hoover-Holian Oscillators

Hoover W. G., Sprott J. C., Hoover C. G.

Computational Methods in Science and Technology

2019

Vol. 25, No. 3

121--124

To follow up recent work of Xiao-Song Yang [1] on the Nosé-Hoover oscillator [2–5] we consider Dettmann’s harmonic oscillator [6, 7], which relates Yang’s ideas directly to Hamiltonian mechanics. We also use the Hoover-Holian oscillator [8] 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 (ζ, ξ) vary the energy. Dettmann’s description includes a time-scaling variable s, as does Nosé’s original work [2, 3]. Time scaling controls the rates at which the (q, p, ζ) variables change. The ergodic Hoover-Holian oscillator provides the stationary Gibbsian probability density for the time-scaling variable s. Yang considered qualitative features of Nosé-Hoover dynamics. He showed that longtime Nosé-Hoover trajectories change energy, repeatedly crossing the ζ = 0 plane. We use moments of the motion equations to give two new, different, and brief proofs of Yang’s long-time limiting result.

Aspects of Dynamical Simulations, Emphasizing Nosé and Nosé-Hoover Dynamics and the Compressible Baker Map

Hoover W. G., Hoover C. G.

Computational Methods in Science and Technology

2019

Vol. 25, No. 3

125--141

Aspects of the Nosé and Nosé-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 on the harmonic oscillator for simplicity, though exactly the same ideas can be, and have been, applied to manybody systems. Nosé, Nosé-Hoover, and Dettmann flows were all developed in order to access Gibbs’ canonical ensemble directly from molecular dynamics. Unlike Monte Carlo algorithms dynamical flow models are often not ergodic and so can fail to reproduce Gibbs’ ensembles. Accordingly we include a discussion of ergodicity, the visiting of all relevant microstates corresponding to the desired ensemble. We consider Lyapunov instability too, the usual mechanism for phasespace mixing. We show that thermostated harmonic oscillator dynamics can be simultaneously expanding, incompressible, or contracting, depending upon the chosen “phase space”. The fractal nature of nonequilibrium flows is also illustrated for two simple two-dimensional models, the hard-disk-based Galton Board and the time-reversible Baker Map. The simultaneous treatment of flows as one-dimensional and many-dimensional suggests some interesting topological problems for future investigations.