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The Nosé–Hoover thermostat is a deterministic algorithm for constant-temperature molecular dynamics simulations. It was originally developed by Nosé and was improved further by Hoover. Although the heat bath of Nosé–Hoover thermostat consists of only one imaginary particle, simulation systems achieve realistic constant-temperature condition (canonical ensemble). Therefore, the Nosé–Hoover thermostat has been commonly used as one of the most accurate and efficient method for constant-temperature molecular dynamics simulations. ==Introduction== In classic molecular dynamics, simulations are done in the microcanonical ensemble; a number of particles, volume, and energy have a constant value. In experiments, however, the temperature is generally controlled instead of the energy. The ensemble of this experimental condition is called a canonical ensemble. Importantly, the canonical ensemble is perfectly different from microcanonical ensemble from the viewpoint of statistical mechanics. Several methods have been introduced to keep the temperature constant while using the microcanonical ensemble. Popular techniques to control temperature include velocity rescaling, the Andersen thermostat, the Nosé–Hoover thermostat, Nosé–Hoover chains, the Berendsen thermostat and Langevin dynamics. The central idea is to simulate in such a way that we obtain a canonical distribution: this means fixing the average temperature of the system under simulation, but at the same time allowing for a fluctuation of the temperature with a distribution typical for a canonical distribution. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Nosé–Hoover thermostat」の詳細全文を読む スポンサード リンク
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