Semiempirical Hartree-Fock calculations for pure and Li-dopedKTaO3

First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3

The linear muffin-tin-orbital method based on the density-functional theory and the semi-empirical method of the Intermediate Neglect of the Differential Overlap based on the Hartree–Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect...

Parallel scalability of Hartree-Fock calculations.

Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock m...

Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock Calculations

Multiconfiguration Hartree-Fock calculations for singlet terms in neutral strontium.

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Contact Pairing Interaction for the Hartree- Fock-bogoliubov Calculations

Properties of density-dependent contact pairing interactions in nuclei are discussed. It is shown that the pairing interaction that is intermediate between surface and volume pairing forces gives the pairing gaps that are compatible with the experimental odd-even mass staggering. Results of the deformed Hartree-Fock-Bogoliubov calculations for this \mixed" pairing interaction, and using the tra...