Temperature expressions and ergodicity of the Nosé-Hoover deterministic schemes

09/25/2019

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by   A. Samoletov, et al.

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University of Liverpool

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Thermostats are dynamic equations used to model thermodynamic variables in molecular dynamics. The applicability of thermostats is based on the ergodic hypothesis. The most commonly used thermostats are designed according to the Nosé-Hoover scheme, although it is known that it often violates ergodicity. Here, following method from our recent study [1], we have extended the classic Nosé-Hoover scheme with an additional temperature control tool. However, as with the NH thermostat, a single thermostat variable is used. In the presented study we analyze the statistical properties of the modified equations of motion with an emphasis on ergodicity. Simultaneous thermostatting of all phase variables with minimal extra computational costs is an advantage of the presented specific theoretical scheme.