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MM: Fachverband Metall- und Materialphysik

MM 17: Development of Calculation Methods

MM 17.9: Vortrag

Mittwoch, 19. März 2025, 12:30–12:45, H22

A Fundamental Study of Slater-Koster Tables in Density Functional Tight-binding within Trial Nickel Oxides Systems — •Yihua Song, Artem Samtsevich, Christoph Scheurer, Karsten Reuter, and Chiara Panosetti — Fritz Haber Institut

Density-Functional Tight Binding (DFTB), a semiempirical approximation to Density Functional Theory (DFT), is widely used thanks to its undoubtful computational efficiency, which allows to access large scale systems out of reach for DFT, while keeping adequate accuracy and direct electronic structure information. To be mentioned, even with non-spin polarized and non +U reference, the optimized parameters are able to be highly transferable to spin-polarized, DFTB+U and large scale calculations without any pain. The speed advantage in DFTB originates from precalculating distance dependent two-center interaction integrals for each atomic species pair, following the Slater-Koster (SK) principle[1]. In a fundamental study of the prototypical system Ni/NiOx, we test the hypothesis of adapting the SK integrals depending on the local environment. Considering a trial structure containing Ni in different oxidation states simultaneously, we find that assigning to each Ni "type" its optimal SK parametrization significantly improves the description of the band structure and density of states. Generalizing this concept opens a promising way towards adaptive, reliable, machine-learnable SK parameters.

Keywords: Density Functional Tight Binding; Tight-binding parameterizations; Electronic Structure