PROJECTS
Development of a wavefunction-based ab-initio method for metals applying the method of increments
PRINCIPAL INVESTIGATOR
Prof. Dr.
Beate Paulus Institut für Chemie und Biochemie Takustr. 3 |
PROJECT RESEARCH ASSISTANT
ABSTRACT
The purpose of this proposal is the application of wavefunction-based
quantum chemical correlation methods to metals via the incremental
scheme. The correlation energy of the solid is expanded in terms of localized
orbital groups and increments of these groups. The first application was
made for solid mercury, where we achieved a very good agreement with
experimental ground-state properties. In the last two years we have
extended the method to magnesium, zinc and cadmium, where the metallic
character is more pronounced than in mercury. We have developed and
tested different approaches for the embedding and the localized orbitals
used for the incremental scheme. The calculated ground-state properties
agree very well with the experimental values.
In the next period of the priority program we want to extend the method of
increments to the other group IIa metals and to open-shell metals like lithium
and gold. In both cases it is expected that single-reference correlation
methods as used up to now will fail due to quasi-degenerate bands at the
Fermi level. For that reason we want to develop a multi-reference
incremental scheme for three-dimensional solids.