A simple parameter-free one-center model potential for an effective one-electron description of molecular hydrogen

For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it is employed to determine excitation energies, transition moments, and oscillator strengths in a range of the internuclear distances, 0.8 < R < 2.5 a.u. In addition, it is used as a description of an H2 target in calculations of the cross sections for photoionization and for partial excitation in collisions with singly-charged ions. The comparison of the results obtained with the model potential with literature data for H2 molecules yields a good agreement and encourages therefore an extended usage of the potential in various other applications or in order to consider the importance of two-electron and anisotropy effects.Comment: 8 pages, 6 figure

Symmetry of the Atomic Electron Density in Hartree, Hartree-Fock, and Density Functional Theory

The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density Approximations, generally violate this feature. We analyze, by means of perturbation theory, the degree of this violation and show that it is small. The correct symmetry of the density can be assured by a constrained-search formulation without significantly altering the calculated energies. We compare our procedure to the (different) common practice of spherically averaging the self-consistent potential. Kohn-Sham density functional theory with the exact exchange-correlation potential has the correct finite spherical harmonic content in its density; but the corresponding exact single particle potential and wavefunctions contain an infinite number of spherical harmonics.Comment: 11 pages, 6 figures. Expanded discussion of spherical harmonic expansion of Hartree density. Some typos corrected, references adde

Angular versus radial correlation effects on momentum distributions of light two-electron ions

We investigate different correlation mechanisms for two-electron systems and compare their respective effects on various electron distributions. The simplicity of the wave functions used allows for the derivation of closed-form analytical expressions for all electron distributions. Among other features, it is shown that angular and radial correlation mechanisms have opposite effects on Compton profiles at small momenta.Comment: 22 pages, 5 figures, 3 tabl

Quantum calculations of Coulomb reorientation for sub-barrier fusion

Classical mechanics and Time Dependent Hartree-Fock (TDHF) calculations of heavy ions collisions are performed to study the rotation of a deformed nucleus in the Coulomb field of its partner. This reorientation is shown to be independent on charges and relative energy of the partners. It only depends upon the deformations and inertias. TDHF calculations predict an increase by 30% of the induced rotation due to quantum effects while the nuclear contribution seems negligible. This reorientation modifies strongly the fusion cross-section around the barrier for light deformed nuclei on heavy collision partners. For such nuclei a hindrance of the sub-barrier fusion is predicted.Comment: accepted for publication in Physical Review Lette

A Multi-Configuration Mixing Approach with Symmetry-Projected Complex Hartree-Fock-Bogoliubov Determinants

A multi-configuration mixing approach built on essentially complex, symmetry-projected Hartree-Fock-Bogoliubov (HFB) mean fields is introduced. The mean fields are obtained by variation after projection. The configuration space consists out of the symmetry-projected HFB vacuum and the symmetry-projected two-quasiparticle excitations for even, and the symmetry-projected one-quasiparticle excitations for odd A systems. The underlying complex HFB transformations are assumed to be time-reversal invariant and axially symmetric. The model allows nuclear structure calculations in large model spaces with arbitrary two-body interactions. The approach has been applied to $^{20}$Ne and $^{22}$Ne. Good agreement with the exact shell model results and considerable improvement with respect to older calculations, in which only real HFB transformations were admitted, is obtained.Comment: 30 pages LaTeX file, 4 Postscript figure

Berry phases for the nonlocal Gross-Pitaevskii equation with a quadratic potential

A countable set of asymptotic space -- localized solutions is constructed by the complex germ method in the adiabatic approximation for the nonstationary Gross -- Pitaevskii equation with nonlocal nonlinearity and a quadratic potential. The asymptotic parameter is 1/T, where $T\gg1$ is the adiabatic evolution time. A generalization of the Berry phase of the linear Schr\"odinger equation is formulated for the Gross-Pitaevskii equation. For the solutions constructed, the Berry phases are found in explicit form.Comment: 13 pages, no figure

A new purple sulfur bacterium from saline littoral sediments, Thiorhodotvibrio winogradskyi gen. nov. and sp. nov.

Two strains of a new purple sulfur bacterium were isolated in pure culture from the littoral sediment of a saline lake (Mahoney Lake, Canada) and a marine microbial mat from the North Sea island of Mellum, respectively. Single cells were vibrioid-to spirilloid-shaped and motile by means of single polar flagella. Intracellular photosynthetic membranes were of the vesicular type. As photosynthetic pigments, bacteriochlorophyll a and the carotenoids lycopene, rhodopin, anhydrorhodovibrin, rhodovibrin and spirilloxanthin were present. Hydrogen sulfide and elemental sulfur were used under anoxic conditions for phototrophic growth. In addition one strain (06511) used thiosulfate. Carbon dioxide, acetate and pyruvate were utilized by both strains as carbon sources. Depending on the strain propionate, succinate, fumarate, malate, tartrate, malonate, glycerol or peptone may additionally serve as carbon sources in the light. Optimum growth rates were obtained at pH 7.2, 33 °C, 50 mol m-2 s-1 intensity of daylight fluorescent tubes and a salinity of 2.2–3.2% NaCl. During growth on sulfide, up to ten small sulfur globules were formed inside the cells. The strains grew microaerophilic in the dark and exhibited high specific respiration rates. No vitamins were required for growth. The DNA base composition was 61.0–62.4 mol% G+C. The newly isolated bacterium belongs to the family chromatiaceae and is described as a member of a new genus and species, Thiorhodovibrio winogradskyi gen. nov. and sp. nov. with the type strain SSP1, DSM No. 6702

Quantum versus classical statistical dynamics of an ultracold Bose gas

We investigate the conditions under which quantum fluctuations are relevant for the quantitative interpretation of experiments with ultracold Bose gases. This requires to go beyond the description in terms of the Gross-Pitaevskii and Hartree-Fock-Bogoliubov mean-field theories, which can be obtained as classical (statistical) field-theory approximations of the quantum many-body problem. We employ functional-integral techniques based on the two-particle irreducible (2PI) effective action. The role of quantum fluctuations is studied within the nonperturbative 2PI 1/N expansion to next-to-leading order. At this accuracy level memory-integrals enter the dynamic equations, which differ for quantum and classical statistical descriptions. This can be used to obtain a 'classicality' condition for the many-body dynamics. We exemplify this condition by studying the nonequilibrium evolution of a 1D Bose gas of sodium atoms, and discuss some distinctive properties of quantum versus classical statistical dynamics.Comment: 19 pages, 10 figure