Closing the gap to reality: Non local exchange and correlations in metals

Gernot Stollhoff

Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany

esults of ab-initio correlation calculations of metals by the Local Ansatz (LA) are presented. Starting from a Crystal-program Hartree Fock calculation, the LA includes correlations like standard QC-methods do but differs by an intelligent selection of correlation operators and can handle metals. Here, truly non local exchange and correlation effects will be discussed. They have never been addressed before and dominate structural instabilities in the simple metals polyacetylene, Li, and Zn. They also have a strong influence on the ground state of the transition metals V and Fe. In all these cases, all density functional methods are deficient.

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