Dresden 2006 – scientific programme
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TT: Tiefe Temperaturen
TT 25: Correlated Electrons - Poster Session
TT 25.108: Poster
Wednesday, March 29, 2006, 14:30–18:30, P1
An ab-initio correlation treatment for metals — •Beate Paulus1, Elena Voloshina1, Nicola Gaston1, and Krzysztof Rosciszewski2 — 1MPI for the Physics of complex Systems, Dresden, Germany — 2Institute for Physics, Jagellonian University, Krakow, Poland
Up to now wavefunction-based ab-initio correlation treatements are possible for semiconductors and insulators applying the method of increments. This method corresponds to a many-body expansion of the correlation energy of the solid in terms of localized entities. A generalization is possible for metals, where two major problems have to be faced: First, a straight-forward localization of the orbitals is not possible, localized entities have to be generated via an embedding scheme. The influence of the delocalization on the electronic correlation is treated successively with the incremental scheme [1,2] . Second, the quasi-degeneracy at the Fermi level can no longer be described with a single-reference correlation method. To solve this problem the method of increments is extended to multi-reference correlation methods [3]. First applications to the group II metals magnesium, zinc, cadmium and mercury are presented.
[1] B. Paulus and K. Rosciszewski, Chem. Phys. Lett. 394 (2004) 96.
[2] B. Paulus, K. Rosciscewski, N. Gaston, P. Schwerdtfeger and H. Stoll, Phys. Rev. B 70 (2004) 165106.
[3] B. Paulus, Chem. Phys. Lett.371 (2003) 7.