Nosé-Hoover thermostat: Difference between revisions

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*[http://dx.doi.org/10.1063/1.449071      D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]
*[http://dx.doi.org/10.1063/1.449071      D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)]
*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat",  Journal of Chemical Physics '''123''' 134101 (2005)]
*[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat",  Journal of Chemical Physics '''123''' 134101 (2005)]
* See http://williamhoover.info and Wm. G. Hoover and Carol G. Hoover, Time Reversibility, Computer Simulations, Algorithms, Chaos (World Scientific, Singapore, 2012).
* See http://williamhoover.info and Wm. G. Hoover and Carol G. Hoover "Time Reversibility, Computer Simulations, Algorithms, Chaos", Advanced Series in Nonlinear Dynamics '''13''' World Scientific (2012) ISBN 978-981-4452-97-7
[[category: molecular dynamics]]
[[category: molecular dynamics]]

Revision as of 12:17, 4 April 2014

The Nosé-Hoover thermostat[1] [2] [3] is a method for controlling the temperature in a molecular dynamics simulation. The Nosé-Hoover thermostat "strives" to reproduce the canonical phase-space distribution. It does this by modifying the equations of motion to include a non-Newtonian term in order to maintain the total kinetic energy constant. The modified equation of motion is given by (Ref. 3 Eq. 4)

where is the thermodynamic friction coefficient, given by (Ref. 3 Eq. 5)

where is a parameter that has the dimensions of energy(time)2 and determines the time-scale of the temperature fluctuation and is the number of degrees of freedom.

Problems

The Nosé-Hoover thermostat has problems with ergodicity for small or stiff systems. In order to compensate for this a modification using "chains" has been proposed [4].

Non-equilibrium

A version of the Nosé-Hoover thermostat has been developed for non-equilibrium simulations [5].

References

Related reading