Regensburg 2025 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 17: Development of Calculation Methods

MM 17.8: Talk

Wednesday, March 19, 2025, 12:15–12:30, H22

DSKO: Dancing through DFTB Parametrization — •Artem Samtsevych, Yihua Song, Christoph Scheurer, Karsten Reuter, and Chiara Panosetti — Fritz Haber Institute of the Max Planck Society, Berlin, Germany

Density Functional Tight-Binding (DFTB) offers a computationally efficient alternative to ab initio methods, bridging between the accuracy of DFT and the speed of semiempirical models. The approximate nature of DFTB makes its reliability highly dependent on parameter quality. While recent advancements have significantly improved the parametrization of the so-called repulsive potential, the parametrization of the so-called electronic part of the DFTB interaction remains relatively simplistic and underdeveloped.

Here, we present our in-house DFTB Slater-Koster Optimizer (DSKO), a novel DFTB parametrization framework that aims at producing highly accurate and transferable electronic parameter sets, under rigorous physical constraints. By incorporating robust optimization algorithms and physics-informed loss functions, DSKO generates parameters that align well with high-level DFT references, particularly in predicting electronic properties like density of states (DOS) and band gaps. The versatility of DSKO facilitates the application of DFTB to a wide spectrum of materials science challenges, from catalysis to energy storage, paving the way for routine high-fidelity semiempirical simulations.

Keywords: semiempirical methods; electronic structure; DFTB; parameters optimization