The Douglas-Kroll-Hess Approach to the Dirac-Kohn-Sham Problem.
Methodological Aspects and Applications
N. Rösch
Institut für Physikalische und Theoretische Chemie
Technische Universität München
85747 Garching, Germany
The Douglas-Kroll-Hess approach to relativistic density functional
theory as implemented in the density functional software ParaGauss
is reviewed. We will discuss methodological aspects of the scalar
relativistic [1] and the spin-orbit variants including a treatment
of open-shell systems. Spin-orbit effects will be exemplified for
small molecules of heavy elements. We will present examples of
all-electron applications to molecules, clusters, and adsorption
systems where relativistic effects are important.
[1] N. Rösch, S. Krüger, M. Mayer, V.A. Nasluzov,
"The Douglas-Kroll-Hess Approach to Relativistic Density
Functional Theory: Methodological Aspects and Applications to
Metal Complexes and Clusters",
in: Recent Developments and
Applications of Modern Density Functional Theory, J. M.
Seminario (Ed.),
Elsevier, Amsterdam, 1996, p. 497-566.