The Recursive Thermostat is a member of a more general class of Hamiltonian 'momentum scaling' methods for producing computer simulations which sample from the Gibbs, or constant temperature, ensemble. This class includes the well known Nosé and Nosé-Poincaré thermostats, however Nosé-Hoover methods are not included since they have no corresponding Hamiltonian, precluding the use of symplectic integrators. This general class of thermostats extends the traditional methods to allow multiple thermostats, resulting in Nosé-Poincaré chains and Recursive thermostats. Both are real-time Hamiltonian methods with the latter having improved stability properties and Nosé masses which are independent of the natural frequencies of the underlying dynamical system. The Hamiltonion formulation for the Recursive Multiple Thermostat is given below.
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This research was carried out at the Centre for Mathematical Modelling at the University of Leicester, UK, and was funded by the Engineering and Physical Sciences Research Council (EPSRC).