[DFTB-Plus-User] Nose-Hoover,CouplingStrength

[Ben Hourahine]

Dear Wang,

Martyna et al. J. Chem. Phys. 97, 2635 (1992) discusses the choice,
suggesting it should be on a scale similar
to the vibrational modes of the system.

Regards

Ben



On 12/11/12 06:57, 刘雷 wrote:
> Dear All:
>   I am a new user of DFTB+. I want to calculate finite-temperature structures of SiC using Molecular dynamics with NVT.
> The thermostat I want to use is NoseHoover{},but I don't understand the meaning of the parameter "CouplingStrength".
> What value should I set for this "CouplingStrength" ?
>
> Wang Dandan
> Graduate Student
> Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences,
>
>
>
>
>

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     Dr. B. Hourahine, SUPA, Department of Physics,
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