ML LHEAT: Difference between revisions
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Description: This flag specifies whether the heat flux is calculated or not in the machine learning force field method. | Description: This flag specifies whether the heat flux is calculated or not in the machine learning force field method. | ||
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The thermal conductivity at temperature <math>T</math> in the Green-Kubo formalism is calculated from the correlation of the heat flux <math>\mathbf{q}</math> as | |||
<math> | |||
\kappa = \frac{1}{3Vk_{b}T^{2}} \int\limits_{0}^{\infty} \langle \mathbf{q}(t) \cdot \mathbf{q}(0) \rangle dt, | |||
</math> | |||
where <math>V</math> and <math>k_{b}</math> denotes the volume of the system and the Boltzmann constant, respectively. | |||
The heat flux is written to the file {{TAG|ML_HEAT}}. | The heat flux is written to the file {{TAG|ML_HEAT}}. | ||
Revision as of 07:35, 9 June 2021
ML_FF_LHEAT_MB = [logical]
Default: ML_FF_LHEAT_MB = .FALSE.
Description: This flag specifies whether the heat flux is calculated or not in the machine learning force field method.
The thermal conductivity at temperature [math]\displaystyle{ T }[/math] in the Green-Kubo formalism is calculated from the correlation of the heat flux [math]\displaystyle{ \mathbf{q} }[/math] as
[math]\displaystyle{ \kappa = \frac{1}{3Vk_{b}T^{2}} \int\limits_{0}^{\infty} \langle \mathbf{q}(t) \cdot \mathbf{q}(0) \rangle dt, }[/math]
where [math]\displaystyle{ V }[/math] and [math]\displaystyle{ k_{b} }[/math] denotes the volume of the system and the Boltzmann constant, respectively.
The heat flux is written to the file ML_HEAT.