ML LCOUPLE: Difference between revisions

Revision as of 15:00, 8 June 2021

ML_FF_LCOUPLE_MB = [logical]
Default: ML_FF_LCOUPLE_MB = .FALSE.

Description: This tag specifies whether coupling parameters are used for the calculation of chemical potentials is used or not within the machine learning force field method.

In thermodynamic integration a coupling parameter $\lambda$ is introduced to the Hamiltonian to smoothly switch between a "non-interacting" reference state and a "fully-interacting" state. The change of the free energy along this path is written as

$\delta \mu =\int \limits _{0}^{1}\langle {\frac {dH(\lambda )}{d\lambda }}\rangle _{\lambda }d\lambda .$

Using machine learning force fields the Hamiltonian can be written as

$H(\lambda )=\sum \limits _{i=1}^{N_{a}}{\frac {|\mathbf {p} _{i}|^{2}}{2m_{i}}}+\sum \limits _{i\notin M}U_{i}(\lambda )+\lambda \sum \limits _{i\in M}U_{i}(\lambda )+\sum \limits _{i}^{N_{a}}U_{i,\mathbf {atom} }.$

Related Tags and Sections

ML_FF_LMLFF, ML_FF_NATOM_COUPLED_MB, ML_FF_ICOUPLE_MB, ML_FF_RCOUPLE_MB

Examples that use this tag

@@ Line 13: / Line 13: @@
 <math>
-H (\lambda) = \sum\limits_{i=1}^{N_{a}} \frac{|\mathbf{p}_{i}|^2}{2m_{i}} + \sum\limits_{i \notin M} U_{i}(\lambda) + \lambd \sum\limits_{i \in M} U_{i}(\lambda) + \sum\limits_{i}^{N_{a}} U_{i,\mathbf{atom}}.
+H (\lambda) = \sum\limits_{i=1}^{N_{a}} \frac{|\mathbf{p}_{i}|^2}{2m_{i}} + \sum\limits_{i \notin M} U_{i}(\lambda) + \lambda \sum\limits_{i \in M} U_{i}(\lambda) + \sum\limits_{i}^{N_{a}} U_{i,\mathbf{atom}}.
 </math>