LAUSR

DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling.

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2 Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00376

Abstract: Spin-orbit coupling (SOC) is crucially important for the correct description of the electronic structure and transport properties of inorganic semiconductors, and for assessing topological properties as in topological insulators. We present a consistent set of… read more here.

Keywords: orbit coupling; spin orbit; dftb parameters; periodic table ... See more keywords