Spin-orbit coupling corrections for the GFN-xTB method
Jha G, Heine T (2023)
Publication Type: Journal article
Publication year: 2023
Journal
Book Volume: 158
Article Number: 044120
Journal Issue: 4
DOI: 10.1063/5.0129071
Abstract
Spin-orbit coupling (SOC) is crucial for correct electronic structure analysis in molecules and materials, for example, in large molecular systems such as superatoms, for understanding the role of transition metals in enzymes, and when investigating the energy transfer processes in metal-organic frameworks. We extend the GFN-xTB method, popular to treat extended systems, by including SOC into the hamiltonian operator. We followed the same approach as previously reported for the density-functional tight-binding method and provide and validate the necessary parameters for all elements throughout the Periodic Table. The parameters have been obtained consistently from atomic SOC calculations using the density-functional theory. We tested them for reference structures where SOC is decisive, as in the transition metal containing heme moiety, chromophores in metal-organic frameworks, and in superatoms. Our parameterization paves the path for incorporation of SOC in the GFN-xTB based electronic structure calculations of computationally expensive molecular systems.
Involved external institutions
Germany (DE)How to cite
APA:
Jha, G., & Heine, T. (2023). Spin-orbit coupling corrections for the GFN-xTB method. Journal of Chemical Physics, 158(4). https://dx.doi.org/10.1063/5.0129071
MLA:
Jha, Gautam, and Thomas Heine. "Spin-orbit coupling corrections for the GFN-xTB method." Journal of Chemical Physics 158.4 (2023).
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