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February 1, 1992Physical Review A46 citations

Extended-phase-space isothermal molecular dynamics: Canonical harmonic oscillator

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RWRoland G. Winkler

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Abstract

A modified set of equations is given for the simulation of a canonical ensemble based on the method introduced by Nos\'e. The equations produce trajectories that are sufficiently chaotic to calculate average properties of a canonical ensemble, even for a small number of degrees of freedom. This important fact is demonstrated by presenting results for a single one-dimensional harmonic oscillator. It is shown that the extended system is chaotic and that the trajectories cover the whole energy surface in phase space.

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Cite This Study

Roland G. Winkler (1992) studied this question.

synapsesocial.com/papers/6a952e1466ca20f6f97cf747https://doi.org/10.1103/physreva.45.2250
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