DSKO : Dancing through DFTB parametrization

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Samtsevych, Artem and Song, Yihua and van der Heide, Tammo and Aradi, Balint and Hourahine, Benjamin and Maurer, Reinhard J. and Reuter, Karsten and Scheurer, Christoph and Panosetti, Chiara (2026) DSKO : Dancing through DFTB parametrization. Journal of Chemical Theory and Computation, 22 (9). pp. 4379-4393. ISSN 1549-9618 (https://doi.org/10.1021/acs.jctc.6c00121)

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Abstract

Density functional tight binding (DFTB) offers a computationally efficient alternative to ab initio methods, bridging the accuracy of density functional theory (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 electronic part of the DFTB interaction remains relatively simplistic and underdeveloped. We present DFTB Slater–Koster Optimizer (DSKO), a novel framework that aims at producing accurate and transferable electronic parameter sets under rigorous physical constraints. Incorporating robust optimization algorithms and physics-informed loss functions, DSKO generates DFTB electronic parameters that yield electronic properties, such as density of states and band structures, closely matching DFT reference data. The versatility of DSKO facilitates the wide application of DFTB to materials science challenges, paving the way for routine high-fidelity semiempirical simulations.

ORCID iDs

Samtsevych, Artem, Song, Yihua, van der Heide, Tammo, Aradi, Balint, Hourahine, Benjamin ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Maurer, Reinhard J., Reuter, Karsten, Scheurer, Christoph and Panosetti, Chiara;
CORE (COnnecting REpositories)