ML LHEAT: Difference between revisions

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 $T$ in the Green-Kubo formalism is calculated from the correlation of the heat flux $𝐪$ as

$κ = \frac{1}{3 V k_{b} T^{2}} \int_{0}^{\infty} ⟨ 𝐪 (t) \cdot 𝐪 (0) ⟩ d t,$

where $V$ and $k_{b}$ denotes the volume of the system and the Boltzmann constant, respectively.

The heat flux is written to the file ML_HEAT.

@@ Line 3: / Line 3: @@
 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>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}}.