Correlation energy, pair-distribution functions and static structure factors of jellium

We discuss and clarify a simple and accurate interpolation scheme for the spin-resolved electron static structure factor (and corresponding pair correlation function) of the 3D unpolarized homogeneous electron gas which, along with some analytic properties of the spin-resolved pair-correlation functions, we have just published. We compare our results with the very recent spin-resolved scheme by Schmidt et al., and focus our attention on the spin-resolved correlation energies and the high-density limit of the correlation functions.Comment: 8 pages, 3 figures. Proceedings of the conference on Statistical Mechanics and Strongly Correlated Systems (Bachelet, Parisi & Vulpiani Eds.) to appear as a special issue of Physica A (Elsevier, Amsterdam 2000

Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods

A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co and O orbitals, are treated by multireference techniques. The use of effective parameters like the Hubbard U and interorbital U', J terms and the problems associated with their explicit calculation are avoided with this approach. We provide new insight into the spin-state transition at about 90 K and the nature of charge carriers in the doped material. Our results indicate the formation of a t4e2 high-spin state in LaCoO3 for T>90 K. Additionally, we explain the paramagnetic phase in the low-temperature lightly doped compound through the formation of Zhang-Rice-like O hole states and ferromagnetic clusters

Ground-state properties of rutile: electron-correlation effects

Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the correlation energy does not change linearly with deviations from the equilibrium geometry, but is dominated by quadratic terms instead. As a consequence, the Hartree-Fock lattice constants are close to the experimental ones, while the compressibility is strongly renormalized by electronic correlations.Comment: 1 figure to appear in Phys. Rev.