Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies

Henryk A. Witek*, Christof Köhler, Thomas Frauenheim, Keiji Morokuma, Marcus Elstner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

A detailed treatment of a confined relativistic atom, needed as an initial step for the parametrization of the self-consistent-charge density-functional tight-binding method, is presented and discussed. The required one-component quantities, i.e., orbital energies, orbital wave functions, and Hubbard parameters, are obtained by weighted averaging of the corresponding numbers determined for the atomic spinors. The wave function and density confinement is achieved by introducing the Woods-Saxon potential in the atomic four-component Dirac - Kohn - Sham problem. The effect of the additional confining potential on energy eigenvalues and the shape of atomic wave functions and densities is discussed and numerical examples are presented for the valence spinors of carbon, germanium, and lead.

Original languageEnglish
Pages (from-to)5712-5719
Number of pages8
JournalJournal of Physical Chemistry A
Volume111
Issue number26
DOIs
StatePublished - 1 Jul 2007

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