Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study

Density functional tight binding (DFTB) models for -element species are challenging to parametrize owing to the large number of adjustable parameters. The explicit optimization of the terms entering the semiempirical DFTB Hamiltonian related to orbitals is crucial to generating a reliable parametriz...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-07, Vol.20 (14), p.5923-5936
Hauptverfasser:	Liu, Chang, Aguirre, Néstor F, Cawkwell, Marc J, Batista, Enrique R, Yang, Ping
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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