We present a 2-dimensional Hartree-Fock-Roothaan code to calculate wave functions and energies of light to heavy atoms in strong external magnetic fields, as they occur in the vicinity of neutron stars. The code enhances the previously presented HFFER II method, resulting in a very high precision for the energies with typical deviations less than 1% compared to the extremely precise fixed-phase...

A. Singular integration algorithm A convenient method for numerical evaluation of singular integrals is to introduce an auxiliary function in order to transform the argument of the numerical integral into a nonsingular argument. The complete result involves also evaluating the singular integral of the auxiliary function, which can be accomplished by using analytic or efficient numerical methods...

This paper is devoted to the Hartree-Fock model with temperature in the euclidean space. For large classes of free energy functionals, minimizers are obtained as long as the total charge of the system does not exceed a threshold which depends on the temperature. The usual Hartree-Fock model is recovered in the zero temperature limit. An orbital stability result for the Cauchy problem is deduced...

Ground-state deformations, binding energies, and potential energy surfaces have been calculated for eveneven dysprosium isotopes between 160Dy and 180Dy in the framework of density-dependent Hartree-Fock calculations with BCS pairing correlations. Further deformed Hartree-Fock with angular-momentum projection and band-mixing calculations explore the yrast spectra of the nuclides approaching the...

Closed-form expressions for the first three terms in the perturbation expansion of the exact energy and Hartree-Fock energy of the lowest singlet and triplet states of the Hooke's law atom are found. These yield elementary formulas for the exact correlation energies (-49.7028 and -5.807 65 mE(h)) of the two states in the high-density limit and lead to a pair of necessary conditions on the exact...

The accuracy of two widely used scalar relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a chemically representative set of 34 first-row molecules. All comparisons are made at the Hartree-Fock level of theory, and both sets of pseudopotentials giv...

In the last decade superdeformed (SD) bands have been studied extensively both experimentally and theoretically. Since the rst observation in 152 Dy in 1986 1) , SD bands have been found in four mass regions, i.e., A 80 2) , 130 3;4) , 150 and 190 5). Although these SD bands have been observed only at high spins so far, they may be present at zero spin, too, like ssion iso-mers in actinide nucl...

Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of correlations are deduced from a study of nuclear matter and parameterized in terms of an effective σ, ω and π exchange. Employing this effective interaction rela-t...

The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...

Methods: Following upon the work presented in Ref. [1], quadrupole-constrained Hartree-Fock calculations are used to create a potential energy surface. An isomeric state and a state beyond the second barrier peak are excited by means of instantaneous as well as temporally extended gauge boosts with quadrupole shapes. The subsequent deexcitation is studied in a time-dependent Hartree-Fock simula...