3 papers
cond-mat.str-el2004
Ab-Initio Calculation of the Metal-Insulator Transition in Lithium rings
Beate Paulus, Krzysztof Rosciszewski, Peter Fulde +1
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…
cond-mat.mtrl-sci2004
The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury
Beate Paulus, Krzysztof Rosciszewski, Nicola Gaston +2
A many-body expansion for mercury clusters of the form E = \sum_{i<j}Δε_{ij} + \sum_{i<j<k}Δε_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the…
cond-mat.mtrl-sci2004
Metallic bonding due to correlations: A quantum chemical ab-initio calculation of the cohesive energy of mercury
Beate Paulus, Krzysztof Rosciszewski
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlation…