Three-Center Tight-Binding Together with Multipolar Auxiliary Functions

We present an ab initio tight-binding method that allows to improve on the effective potential and minimal basis approximations employed in semiempirical calculations. Three-center expansions are used to evaluate the zeroth-order Hamiltonian matrix elements and repulsive energy terms in the spirit o...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-03, Vol.20 (6), p.2538-2550
1. Verfasser:	Van den Bossche, Maxime
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Bulk density Density functional theory Mathematical analysis Nanoclusters Quantum Electronic Structure
Online-Zugang:	Volltext
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