On the configurational temperature Nosè–Hoover thermostat

Derrick Beckedahl, Emmanuel O. Obaga, Daniel A. Uken, Alessandro Sergi and Mauro Ferrario

Physica A: Statistical Mechanics and its Applications, 2016, vol. 461, issue C, 19-35

Abstract: 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.

Keywords: Non-Hamiltonian thermostat; Configurational temperature; Time-reversible algorithms (search for similar items in EconPapers)
Date: 2016
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:461:y:2016:i:c:p:19-35

DOI: 10.1016/j.physa.2016.05.008

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