PTBP_Lab

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

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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).

References