Journal of Chemical Physics, Vol.119, No.4, 1929-1936, 2003
Generalization of the Nose-Hoover approach
A simple extension of the Nose-Hoover canonical dynamics based on a more general form of the thermostat kinetic energy term in the Nose Hamiltonian is considered. With this extension considerable enhancement of chaotic behavior is achieved, particularly for small and stiff systems. The considered deterministic thermostat exhibits most of the desirable properties of a good canonical thermostatting mechanism. (C) 2003 American Institute of Physics.