A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2004; you can also visit the original URL.
The file type is application/pdf
.
A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale
2005
SIAM Journal on Applied Dynamical Systems
Molecular dynamics trajectories that sample from a Gibbs distribution can be generated by introducing a modified Hamiltonian with additional degrees of freedom as described by Nosé [S.Nosé, Mol. Phys., 52, 255, 1984] . To achieve the ergodicity required for canonical sampling, a number of techniques have been proposed based on incorporating additional thermostatting variables, such as Nosé-Hoover chains and more recent fully Hamiltonian generalizations. For Nosé dynamics, it is often stated
doi:10.1137/040606090
fatcat:yinjl7tvsrfldfwdaev4ybe72i