Hartree-Fock-Slater Calculations of the ESCA Chemical Shifts for Transition Metal Atoms

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...

Hartree-Fock-Roothaan calculations for many-electron atoms and ions in neutron-star magnetic fields

The quantitative analysis of the electromagnetic spectra of isolated neutron stars by means of model atmosphere calculations requires extensive data sets of atomic energy values and transition probabilities in intense magnetic fields. We present a new method for the fast computation of wave functions, energies, and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field s...

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...

Hartree-Fock-Slater-LCAO calculations on the Cu(ll) bis(dithiocarbamate) complex; magnetic coupling parameters and optical spectrum

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

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