Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies.
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.
Witek
Henryk A
HA
Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan. hwitek@mail.nctu.edu.tw
Köhler
Christof
C
Frauenheim
Thomas
T
Morokuma
Keiji
K
Elstner
Marcus
M
D002244:Carbon / Q000737:chemistry; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004583:Electrons; D005857:Germanium / Q000737:chemistry; D008956:Models, Chemical
D005857:Germanium; D002244:Carbon