ML LCOUPLE: Difference between revisions
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<math> | <math> | ||
\delta \mu = \int\limits_{0}^{1} \langle \frac{dH(\lambda)}{d\lambda} \rangle_{\lambda} d\lambda. | \delta \mu = \int\limits_{0}^{1} \langle \frac{dH(\lambda)}{d\lambda} \rangle_{\lambda} d\lambda. | ||
</math> | |||
Using machine learning force fields the Hamiltonian can be written as | |||
<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}}. | |||
</math> | </math> | ||
Revision as of 14:59, 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 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
Using machine learning force fields the Hamiltonian can be written as
Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle 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}}. }
Related Tags and Sections
ML_FF_LMLFF, ML_FF_NATOM_COUPLED_MB, ML_FF_ICOUPLE_MB, ML_FF_RCOUPLE_MB