EGAS41 - Swansea University

41 st EGAS CP 11 Gdańsk 2009
The density function for atoms in second quantization,
addressing the symmetry
A. Borgoo 1 , O. Scharf 2 , G. Gaigalas 3 , M.R. Godefroid 2,∗
1 ALGC/DNTK, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel
2 Service de Chimie quantique et Photophysique - CP 160/09,
Université Libre de Bruxelles, Av. F.D. Roosevelt 50, 1050 Brussels, Belgium
3 Vilnius University Research Institute of Theoretical Physics and Astronomy,
A. Goštauto 12, LT-01108 Vilnius, Lithuania
∗ Corresponding author: mrgodef@ulb.ac.be,
It is first stressed that the density function for a well defined atomic state is not a priori
spherically symmetric in the general open shell case. The specific angular content of
the density function is investigated [1] and ways of building it as a spherical symmetric
function are discussed, from which the radial electron density function emerges. This
function is written in second quantized coupled tensorial form for exploring the atomic
spherical symmetry. The presented formalism leads to an expression for the density
function, which has been implemented in the atsp2K package [2].
References
[1] H. Fertig, W. Kohn, Phys. Rev. A 62, 052511 (2000)
[2] C. Froese Fisher, G. Tachiev, G. Gaigalas, M. Godefroid, Comput. Phys. Commun.
176, 559-579 (2007)
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