کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7376865 | 1480112 | 2016 | 32 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the configurational temperature Nosè-Hoover thermostat
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
ریاضیات
فیزیک ریاضی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica A: Statistical Mechanics and its Applications - Volume 461, 1 November 2016, Pages 19-35
Journal: Physica A: Statistical Mechanics and its Applications - Volume 461, 1 November 2016, Pages 19-35
نویسندگان
Derrick Beckedahl, Emmanuel O. Obaga, Daniel A. Uken, Alessandro Sergi, Mauro Ferrario,