On the configurational temperature Nosè–Hoover thermostat

In this paper we reformulate the configurational temperature Nosé–Hoover thermostat of Braga and Travis (2005) by means of a quasi-Hamiltonian theory in phase space Sergi and Ferrario (2001). The quasi-Hamiltonian structure is exploited to introduce a hybrid configurational-kinetic temperature Nosé–Hoover chain thermostat that can achieve a uniform sampling of phase space (also for stiff harmonic systems), as illustrated by simulating the dynamics of one-dimensional harmonic and quartic oscillators. An integration algorithm, based on the symmetric Trotter decomposition of the propagator, is presented and tested against implicit geometric algorithms with a structure similar to the velocity and position Verlet. In order to obtain an explicit form for the symmetric Trotter propagator algorithm, in the case of non-harmonic and non-linear interaction potentials, a position-dependent harmonically approximated propagator is introduced. Such a propagator approximates the dynamics of the configurational degrees of freedom as if they were locally moving in a harmonic potential. The resulting approximated locally harmonic dynamics is tested with good results in the case of a one-dimensional quartic oscillator: The integration is stable and locally time-reversible. Instead, the implicit geometric integrator is stable and time-reversible globally (when convergence is achieved). We also verify the stability of the approximated explicit integrator for a three-dimensional N-particle system interacting through a soft Weeks–Chandler–Andersen potential.