algorithms:main
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algorithms [2013/03/04 08:23] – daniel | algorithms:main [2018/01/10 18:01] (current) – daniel | ||
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====== Algorithms ====== | ====== Algorithms ====== | ||
+ | ---- | ||
+ | This page is a quote from the [[http:// | ||
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The method of including forces from ab-initio calculations in the potential generation | The method of including forces from ab-initio calculations in the potential generation | ||
- | is called **Force Matching** and was first described by Ercolessi and Adams< | + | is called **Force Matching** and was first described by Ercolessi and Adams |
+ | ((Ercolessi, | ||
where it was used to determine a glue potential for Aluminium. In the following section, | where it was used to determine a glue potential for Aluminium. In the following section, | ||
this method is described in detail. | this method is described in detail. | ||
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problem, thereby reducing it to minimising a function of several variables -- | problem, thereby reducing it to minimising a function of several variables -- | ||
a well-known task with many well-documented algorithms. | a well-known task with many well-documented algorithms. | ||
+ | |||
+ | ---- | ||
=== compat-mode === | === compat-mode === | ||
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$$Z_{F}(\boldsymbol\xi)=\sum_{k=1}^{m}[u_{k}(F_{k}(\boldsymbol\xi)-F^{0}_{k})]^2.$$ | $$Z_{F}(\boldsymbol\xi)=\sum_{k=1}^{m}[u_{k}(F_{k}(\boldsymbol\xi)-F^{0}_{k})]^2.$$ | ||
- | This behaviour | + | This behaviour |
==== Algorithms available in potfit ==== | ==== Algorithms available in potfit ==== | ||
Currently there are three optimization algorithms available: | Currently there are three optimization algorithms available: | ||
- | - [[Simulated Annealing]] | + | - [[algorithms: |
- | - [[Differential Evolution]] | + | - [[algorithms: |
- | - [[Method of Least Squares]] (conjugate gradients) | + | - [[algorithms: |
Usually two of them are run subsequently, | Usually two of them are run subsequently, | ||
Differential Evolution may run into troubles with tabulated potentials but works fine for analytic ones. | Differential Evolution may run into troubles with tabulated potentials but works fine for analytic ones. | ||
- | |||
- | ----- | ||
- | |||
- | 1. Ercolessi, F. and Adams, J. B.: Interatomic Potentials from First-Principles Calculations: | ||
- |
algorithms/main.1362381782.txt.gz · Last modified: 2013/03/04 08:23 by daniel