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Add DebyeModel - #35

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tovrstra merged 3 commits into
molmod:mainfrom
tovrstra:feature/debye
Oct 12, 2026
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tovrstra merged 3 commits into
molmod:mainfrom
tovrstra:feature/debye

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@RobbeBohy @simondc-ugent

While preparing the FAMD project, I realized why the Padé model works well for conductivity and this PR works out the details. It adds a DebyeModel class which complements the LorentzModel for when one expects a minimum in the spectrum at zero frequency. They both work in very similar ways but are typically applied in very different scenarios.

I'll take another good look at everything before merging, but need to leave now. Can you already take a look. I think this can be useful for Computational Physics too.

\end{aligned}
$$

This is a valid Debye relaxation only if $q_2 > 0$, $p_2 > p_0\, q_2$ and $p_0 > 0$.

@simondc-ugent simondc-ugent Oct 12, 2026 •

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Small typo fix:
A valid Debye model has $\hat{C}_\Delta > 0$, which is reached when $p_2 > p_0 * q_2$, not when $p_2 > p_0, q_2$.

The same typo is found in the Lorentz model (line 133), where $p_0 * q_2 > p_2$ should replace $p_0, q_2 > p_2$.

In the source code, it is correctly implemented.

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Thanks. This is an unfortunate GitHub rendering issue, which does indeed show the comma. When building the documentation with a LaTeX compiler it will show \, as a thin space.

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It appears to be a known GitHub issue that won't be fixed soon: https://github.com/orgs/community/discussions/17143

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This looks good. I found a small typo in the model.md. Otherwise, the theory and example seem correct. The implementation in the source code is still a bit new to me, so I can't completely vouch for this part. However, I haven't found any issue in the parts I did understand.

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Looks good to me.

@tovrstra
tovrstra merged commit 9fd56f8 into molmod:main Oct 12, 2026
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Thanks for checking

@tovrstra
tovrstra deleted the feature/debye branch October 12, 2026 15:10
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3 participants