models:analytic
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Analytic potentials use the parameters $\alpha_i$ as arguments to analytic function templates. | Analytic potentials use the parameters $\alpha_i$ as arguments to analytic function templates. | ||
- | A well-known example for this would be the Lennard-Jones potential, which uses two parameters $\epsilon$ and $\sigma$ to define a potential. | + | A well-known example for this would be the Lennard-Jones potential, which uses two parameters $\epsilon$ and $\sigma$ to define a potential: |
+ | |||
+ | $$V(r)=4\varepsilon\left[\left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6}\right]$$ | ||
{{ : | {{ : | ||
- | Using an analytic form for $V(r)$ allows to define the atomic interaction for all possible distances between atoms with very few parameters compared to tabulated potentials. The problem of local parameters (see [[#Tabulated potentials]]) is also not present, parameters are usually global parameters. In certain cases it is even possible to attribute some physical meaning to individual parameters. | + | Using an analytic form for $V(r)$ allows to define the atomic interaction for all possible distances between atoms with very few parameters compared to tabulated potentials. The problem of local parameters (see [[tabulated|Tabulated potentials]]) is also not present, parameters are usually global parameters. In certain cases it is even possible to attribute some physical meaning to individual parameters. |
The analytic potential implementation in //potfit// has additional features which are only useful with this kind of interactions. They are described on the [[potfiles:: | The analytic potential implementation in //potfit// has additional features which are only useful with this kind of interactions. They are described on the [[potfiles:: |
models/analytic.1550911277.txt.gz · Last modified: 2019/02/23 09:41 by daniel