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arxiv: 1002.0657 · v2 · pith:RP4AE2Y6new · submitted 2010-02-03 · ❄️ cond-mat.stat-mech · cond-mat.soft

Bulgac-Kusnezov-Nos\'e-Hoover thermostats

classification ❄️ cond-mat.stat-mech cond-mat.soft
keywords bulgac-kusnezovdynamicse-hoovercontrolledmeansnumericallyphasespace
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In this paper we formulate Bulgac-Kusnezov constant temperature dynamics in phase space by means of non-Hamiltonian brackets. Two generalized versions of the dynamics are similarly defined: one where the Bulgac-Kusnezov demons are globally controlled by means of a single additional Nos\'e variable, and another where each demon is coupled to an independent Nos\'e-Hoover thermostat. Numerically stable and efficient measure-preserving time-reversible algorithms are derived in a systematic way for each case. The chaotic properties of the different phase space flows are numerically illustrated through the paradigmatic example of the one-dimensional harmonic oscillator. It is found that, while the simple Bulgac-Kusnezov thermostat is apparently not ergodic, both of the Nos\'e-Hoover controlled dynamics sample the canonical distribution correctly.

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