SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 3: Development of Computational Methods: Evaporation, Growth and Oxidation – Density Functional, Tight Binding

MM 3.7: Vortrag

Montag, 27. März 2023, 12:00–12:15, SCH A 251

A Workflow for Obtaining Robust Density Functional Tight Binding Parameters Across the Periodic Table — •Mengnan Cui, Johannes T. Margraf, and Karsten Reuter — Fritz-Haber-Institut der MPG, Berlin, Germany

The Density Functional Tight Binding (DFTB) approach allows electronic structure based simulations at length and time scales far beyond what is possible with first-principles methods. This is achieved by using minimal basis-sets and empirical approximations. Unfortunately, the sparse availability of parameters across the periodic table is a significant barrier to the use of DFTB in many cases.

In this contribution, we therefore propose a workflow which allows the robust and consistent parameterization of DFTB across the periodic table. Importantly, the approach requires no element-pairwise parameters and can thus easily be extended to new elements. Specifically, the parameters defining the band energy and repulsive potential are obtained via Bayesian Optimization on a set of elemental solids. In this way, robust baseline parameters can be obtained for arbitrary element combinations. The transferability of the parameters and applications in hybrid DFTB/Machine Learning models will be discussed.