Hamburg 2009 – scientific programme
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MO: Fachverband Molekülphysik
MO 15: Theorie: Quantenchemie
MO 15.2: Talk
Wednesday, March 4, 2009, 17:00–17:15, VMP 6 HS-F
Relativistic and non-relativistic local density functional, benchmark results and investigation on alkali dimers — •Ossama Kullie1,3, Eberhard Engel2, and Dietmar Kolb3 — 1Laboratoire de Chimie Quantique, UMR 7177 CNRS/Universite Louis Pasteur, 4, rue Blaise Pascal, 67000 Strasbourg, France — 2Center for Scientific Computing, J. W. Goethe University Frankfurt am Main. — 3Department of Natural Sciences, University of Kassel, Germany
The two spinor minimax method combined with the numerical finite element method used by us has proved to be very accurate, one obtains benchmark values in relativistic density functional calculations for diatomic molecules with respect to the solution, and the relativistic contamination errors in the 4-spinor calculations which is avoided in the 2-spinor minimax formulation by exact projection against the negative continuum. I will show in the present talk investigation on the relat. and nonrelat. local-density functional on alkali dimers (Li2 through Fr2), presenting highly accurate results [1]. We give benchmark values for the respective functional thus showing the true behavior of these functionals and their trend with increasing Z the atomic charge. In comparison with experiment the alkali dimers exhibit a different behavior compared to the dimers of the group 11 investgated in our previous work [2] which indicates that the correlation part is more crucial in the description of alkali dimers. [1] O. Kullie, E. Engel and D. Kolb, submitted to the J. Phys. B. [2] O. Kullie, H. Zhang, and D. Kolb, chem. Phys. 351, 106 (2008).