207 citations · 940 across the 27 of their papers we have counts for
5 papers · 1 filter
Ab-Initio Calculation of the Metal-Insulator Transition in Sodium rings and chains and in mixed Sodium-Lithium systems
Walter Alsheimer, Beate Paulus
We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we in…
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…
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…
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…
Basis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains
Christian Buth, Beate Paulus
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of…