Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table

Title data

Cui, Mengnan ; Reuter, Karsten ; Margraf, Johannes T.:
Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table.
In: Journal of Chemical Theory and Computation. Vol. 20 (2024) Issue 12 . - pp. 5276-5290.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.4c00228

Official URL:

Abstract in another language

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. We therefore propose a workflow that allows the robust and consistent parametrization of DFTB across the periodic table. Importantly, our approach requires no element-pairwise parameters so that the parameters can be used for all element combinations and are readily extendable. This is achieved by parametrizing all elements on a consistent set of artificial homoelemental crystals, spanning a wide range of coordination environments. The transferability of the resulting periodic table baseline parameters to multielement systems and unknown structures is explored and the model is extensively benchmarked against previous specialized and general DFTB parametrizations.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Institutions of the University:	Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Physical Chemistry V - Theory and Machine Learning Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Physical Chemistry V - Theory and Machine Learning > Chair Physical Chemistry V - Theory and Machine Learning - Univ.-Prof. Dr. Johannes Theo Margraf
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 540 Chemistry
Date Deposited:	13 Jan 2025 08:11
Last Modified:	13 Jan 2025 08:43
URI:	https://eref.uni-bayreuth.de/id/eprint/91539