Ab-Initio Calculation of the Metal-Insulator Transition in Lithium rings

We study how the Mott metal-insulator transition (MIT) is affected when we have to deal with electrons with different angular momentum quantum numbers. For that purpose we apply ab-initio quantum-chemical methods to lithium rings in order to investigate the analogue of a MIT. By changing the interatomic distance we analyse the character of the many-body wavefunction and discuss the importance of the $s-p$ orbital quasi-degeneracy within the metallic regime. The charge gap (ionization potential minus electron affinity) shows a minimum and the static electric dipole polarizability has a pronounced maximum at a lattice constant where the character of the wavefunction changes from significant $p$ to essentially $s$-type. In addition, we examine rings with bond alternation in order to answer the question under which conditions a Peierls distortion occurs.Comment: 9 pages, 11 figure

Metallic bonding due to correlations: A quantum chemical ab-initio calculation of the cohesive energy of mercury

Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations. We determine the cohesive energy of solid mercury within an ab-initio many-body expansion for the correlation part. Electronic correlations in the $5d$ shell contribute about half to the cohesive energy. Relativistic effects are found to be very important. Very good agreement with the experimental value is obtained.Comment: 4 pages, 1 figur

The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury

A many-body expansion for mercury clusters of the form E = \sum_{i<j}\Delta \epsilon_{ij} + \sum_{i<j<k}\Delta \epsilon_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the solid state. Even for smaller cluster sizes (up to n=6), where van der Waals forces still dominate, one observes bad convergence behaviour. For solid mercury the convergence of the many-body expansion can dramatically be improved by an incremental procedure within an embedded cluster approach. Here one adds the coupled cluster many-body electron correlation contributions of the embedded cluster to the bulk HF energy. In this way we obtain a cohesive energy (not corrected for zero-point vibration) of 0.79 eV in perfect agreement with the experimental value.Comment: 10 pages, 3 figures, accepted PR

The Ant Species Richness and Diversity of a Primary Lowland Rain Forest, the Pasoh Forest Reserve, West-Malaysia

Malsch A, Rosciszewski K, Maschwitz U. The Ant Species Richness and Diversity of a Primary Lowland Rain Forest, the Pasoh Forest Reserve, West-Malaysia. In: Okuda T, Manokaran N, Matsumoto Y, Niiyama K, Thomas SC, Ashton PS, eds. Pasoh: Ecology of a Lowland Rain Forest in South East Asia. Tokyo: Springer Japan; 2003: 347-373