Dynamic principle for ensemble control tools.

Samoletov, A and Vasiev, B ORCID: 0000-0002-3452-7885
(2017) Dynamic principle for ensemble control tools. The Journal of chemical physics, 147 (20). 204106-.

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Dynamical equations describing physical systems in contact with a thermal bath are commonly extended by mathematical tools called "thermostats." These tools are designed for sampling ensembles in statistical mechanics. Here we propose a dynamic principle underlying a range of thermostats which is derived using fundamental laws of statistical physics and ensures invariance of the canonical measure. The principle covers both stochastic and deterministic thermostat schemes. Our method has a clear advantage over a range of proposed and widely used thermostat schemes that are based on formal mathematical reasoning. Following the derivation of the proposed principle, we show its generality and illustrate its applications including design of temperature control tools that differ from the Nosé-Hoover-Langevin scheme.

Item Type: Article
Depositing User: Symplectic Admin
Date Deposited: 18 Dec 2017 08:42
Last Modified: 19 Jan 2023 06:46
DOI: 10.1063/1.4993976
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3014331