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.
On the configurational temperature Nosè-Hoover thermostat / Beckedahl, Derrick; Obaga, Emmanuel O.; Uken, Daniel A.; Sergi, Alessandro; Ferrario, Mauro. - In: PHYSICA. A. - ISSN 0378-4371. - 461(2016), pp. 19-35.
Data di pubblicazione: | 2016 |
Titolo: | On the configurational temperature Nosè-Hoover thermostat |
Autore/i: | Beckedahl, Derrick; Obaga, Emmanuel O.; Uken, Daniel A.; Sergi, Alessandro; Ferrario, Mauro |
Autore/i UNIMORE: | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.physa.2016.05.008 |
Rivista: | |
Volume: | 461 |
Pagina iniziale: | 19 |
Pagina finale: | 35 |
Codice identificativo ISI: | WOS:000380601200003 |
Codice identificativo Scopus: | 2-s2.0-84973155495 |
Citazione: | On the configurational temperature Nosè-Hoover thermostat / Beckedahl, Derrick; Obaga, Emmanuel O.; Uken, Daniel A.; Sergi, Alessandro; Ferrario, Mauro. - In: PHYSICA. A. - ISSN 0378-4371. - 461(2016), pp. 19-35. |
Tipologia | Articolo su rivista |
File in questo prodotto:

I documenti presenti in Iris Unimore sono rilasciati con licenza Creative Commons Attribuzione - Non commerciale - Non opere derivate 3.0 Italia, salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris