title: The role of electron correlations in the binding properties of Ca, Sr, and Ba.
abstract: In order to apply wavefunction-based correlation methods to solids it is necessary to have reliable Hartree-Fock (HF) results for the infinite system of interest. We performed Hartree-Fock calculations for the group 2 heavy alkali-earth metals Ca, Sr, and Ba. For that, basis sets of valence-double-ζ quality have been optimized for the periodic systems. In all cases small-core pseudopotentials were used to deal with the scalar-relativistic effects. We determine the cohesive energies, the equilibrium volumes and the bulk moduli of the systems at the Hartree-Fock level and compare them with experimental data as well as the results of density functional theory calculations. Relativistic effects in the case of Ba are estimated by using a non-relativistic pseudopotential. The comparative HF versus the density functional theory (DFT) study of the electronic structures of Ca, Sr, and Ba has been performed.
authors.affiliation: Institut für Chemie und Biochemie-Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
authors.forename: Dennis
authors.initials: D
authors.lastname: Belger
authors.forename: Zita
authors.initials: Z
authors.lastname: Hüsges
authors.forename: Elena
authors.initials: E
authors.lastname: Voloshina
authors.forename: Beate
authors.initials: B
authors.lastname: Paulus
mesh_terms: D000465:Algorithms; D001464:Barium / Q000737:chemistry*; D002118:Calcium / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008670:Metals / Q000737:chemistry; D010825:Physics / Q000379:methods; D011312:Pressure; D012984:Software; D013324:Strontium / Q000737:chemistry*
chemical_list: D008670:Metals; D001464:Barium; D002118:Calcium; D013324:Strontium