# PTBP_Lab

**Density Functional Tight-Binding Theory Parameterization: Periodic Table Baseline Parameter Set (PTBP)[PTBP][1]**



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## Overall Performance of All Elements

- All parameter are optimized based on different configurations that decided by boltzmann factor weights ($p_i$).
$p_i=\frac{e^{-\left(E_i\right) / k_{\mathrm{B}} T}}{\sum_j e^{-\left(E_j\right) / k_{\mathrm{B}} T}}$

    Only count configurations with $p_i>0.1$

- Only energies are used for the fitting of noble gases

- The performance is labeled with different colors ($\mu_V <3\% $: green, $\mu_V < 5\% $: blue, $\mu_V < 10\%$: purple).

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## References

[1]: https://doi.org/10.1021/acs.jctc.4c00228 "J. Chem. Theory Comput. 2024, 20, 12, 5276–5290"