Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange

For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential V_{\mathrm{xc}\sigma}(\re) must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very demanding and has limited the use of orbital functionals like exact exchange. We demonstrate that the OEP can be obtained iteratively by solving a system of partial differential equations instead of an integral equation. This amounts to calculating the orbital shifts that exactify the Krieger-Li-Iafrate (KLI) approximation. Unoccupied orbitals do not need to be calculated. Accuracy and efficiency of the method are shown for atoms and clusters using the exact exchange energy. Counter-intuitive asymptotic limits of the exact OEP, not accessible from previous constructions, are presented.Comment: Physical Review Letters, accepted for publication. 4 pages, 1 figur

Equilibrium and time-dependent Josephson current in one-dimensional superconducting junctions

We investigate the transport properties of a one-dimensional superconductor-normal metal-superconductor (S-N-S) system described within the tight-binding approximation. We compute the equilibrium dc Josephson current and the time-dependent oscillating current generated after the switch-on of a constant bias. In the first case an exact embedding procedure to calculate the Nambu-Gorkov Keldysh Green's function is employed and used to derive the continuum and bound states contributions to the dc current. A general formalism to obtain the Andreev bound states (ABS) of a normal chain connected to superconducting leads is also presented. We identify a regime in which all Josephson current is carried by the ABS and obtain an analytic formula for the current-phase relation in the limit of long chains. In the latter case the condition for perfect Andreev reflections is expressed in terms of the microscopic parameters of the model, showing a limitation of the so called wide-band-limit (WBL) approximation. When a finite bias is applied to the S-N-S junction we compute the exact time-evolution of the system by solving numerically the time-dependent Bogoliubov-deGennes equations. We provide a microscopic description of the electron dynamics not only inside the normal region but also in the superconductors, thus gaining more information with respect to WBL-based approaches. Our scheme allows us to study the ac regime as well as the transient dynamics whose characteristic time-scale is dictated by the velocity of multiple Andreev reflections

The Hubble Legacy Archive NICMOS Grism Data

The Hubble Legacy Archive (HLA) aims to create calibrated science data from the Hubble Space Telescope archive and make them accessible via user-friendly and Virtual Observatory (VO) compatible interfaces. It is a collaboration between the Space Telescope Science Institute (STScI), the Canadian Astronomy Data Centre (CADC) and the Space Telescope - European Coordinating Facility (ST-ECF). Data produced by the Hubble Space Telescope (HST) instruments with slitless spectroscopy modes are among the most difficult to extract and exploit. As part of the HLA project, the ST-ECF aims to provide calibrated spectra for objects observed with these HST slitless modes. In this paper, we present the HLA NICMOS G141 grism spectra. We describe in detail the calibration, data reduction and spectrum extraction methods used to produce the extracted spectra. The quality of the extracted spectra and associated direct images is demonstrated through comparison with near-IR imaging catalogues and existing near-IR spectroscopy. The output data products and their associated metadata are publicly available through a web form at http://hla.stecf.org and via VO interfaces. In total, 2470 spectra of 1923 unique targets are included in the current release.Comment: 18 pages, 21 figures, accepted for publication in Astronomy & Astrophysic

Dynamics of conversion of supercurrents into normal currents, and vice versa

The generation and destruction of the supercurrent in a superconductor (S) between two resistive normal (N) current leads connected to a current source is computed from the source equation for the supercurrent density. This equation relates the gradient of the pair potential's phase to electron and hole wavepackets that create and destroy Cooper pairs in the N/S interfaces. Total Andreev reflection and supercurrent transmission of electrons and holes are coupled together by the phase rigidity of the non-bosonic Cooper-pair condensate. The calculations are illustrated by snapshots from a computer film.Comment: 8 pages, 1 figure, accepted by Phys. Rev.

Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response

Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD) approximation for spin-unpolarized jellium. In this study, work functions and surface energies of a jellium metal in the presence of ``internal'' and external magnetic fields are calculated with LSD, Perdew-Burke-Ernzerhof (PBE) GGA, and TPSS meta-GGA and its predecessor, the nearly nonempirical Perdew-Kurth-Zupan-Blaha (PKZB) meta-GGA, using self-consistent LSD orbitals and densities. The results show that: (i) For normal bulk densities, the surface correlation energy is the same in TPSS as in PBE, as it should be since TPSS strives to represent a self-correlation correction to PBE; (ii) Normal surface density profiles can be scaled uniformly to the low-density or strong-interaction limit, and TPSS provides an estimate for that limit that is consistent with (but probably more accurate than) other estimates; (iii) For both normal and low densities, TPSS provides the same description of surface magnetism as PBE, suggesting that these approximations may be generally equivalent for magnetism. The energies of jellium spheres with up to 106 electrons are calculated using density functionals and compared to those obtained with Diffusion Quantum Monte Carlo data, including our estimate for the fixed-node correction. Finally we calculate the linear response of bulk jellium using these density functionals, and find that not only LSD but also PBE GGA and TPSS meta-GGA yield a linear-response in good agreement with that of the Quantum Monte Carlo method, for wavevectors of the perturbing external potential up to twice the Fermi wavevector.Comment: 14 pages, 9 figure

The Calar Alto Deep Imaging Survey: K-band Galaxy Number Counts

We present K-band number counts for the faint galaxies in the Calar Alto Deep Imaging Survey (CADIS). We covered 4 CADIS fields, a total area of 0.2deg^2, in the broad band filters B, R and K. We detect about 4000 galaxies in the K-band images, with a completeness limit of K=19.75mag, and derive the K-band galaxy number counts in the range of 14.25 < K < 19.75mag. This is the largest medium deep K-band survey to date in this magnitude range. The B- and R-band number counts are also derived, down to completeness limits of B=24.75mag and R=23.25mag. The K-selected galaxies in this magnitude range are of particular interest, since some medium deep near-infrared surveys have identified breaks of both the slope of the K-band number counts and the mean B-K color at K=17\sim18mag. There is, however, a significant disagreement in the K-band number counts among the existing surveys. Our large near-infrared selected galaxy sample allows us to establish the presence of a clear break in the slope at K=17.0mag from dlogN/dm = 0.64 at brighter magnitudes to dlogN/dm = 0.36 at the fainter end. We construct no-evolution and passive evolution models, and find that the passive evolution model can simultaneously fit the B-, R- and K-band number counts well. The B-K colors show a clear trend to bluer colors for K > 18mag. We also find that most of the K=18-20mag galaxies have a B-K color bluer than the prediction of a no-evolution model for an L_* Sbc galaxy, implying either significant evolution, even for massive galaxies, or the existence of an extra population of small galaxies.Comment: Accepted for A&A, 10 pages, 7 figure

The road to the red sequence: A detailed view of the formation of a massive galaxy at z~2

(Abridged) We present here a detailed analysis of the star formation history (SFH) of FW4871, a massive galaxy at z=1.893+-0.002. We compare rest-frame optical and NUV slitless grism spectra from the Hubble Space Telescope with a large set of composite stellar populations to constrain the underlying star formation history. Even though the morphology features prominent tidal tails, indicative of a recent merger, there is no sign of on-going star formation within an aperture encircling one effective radius, which corresponds to a physical extent of 2.6 kpc. A model assuming truncation of an otherwise constant SFH gives a formation epoch zF~10, with a truncation after 2.7 Gyr, giving a mass-weighted age of 1.5 Gyr and a stellar mass of 0.8-3E11Msun, implying star formation rates of 30-110 Msun/yr. A more complex model including a recent burst of star formation places the age of the youngest component at 145 Myr, with a mass contribution lower than 20%, and a maximum amount of dust reddening of E(B-V)<0.4 mag (95% confidence levels). This low level of dust reddening is consistent with the low emission observed at 24 micron, corresponding to rest-frame 8 micron, where PAH emission should contribute significantly if a strong formation episode were present. The colour profile of FW4871 does not suggest a significant radial trend in the properties of the stellar populations out to 3Re. We suggest that the recent merger that formed FW4871 is responsible for the quenching of its star formation.Comment: 11 pages, 8 figures, 4 tables. In press (Astronomical Journal

Optimization of on-line hydrogen stable isotope ratio measurements of halogen- and sulfur-bearing organic compounds using elemental analyzer–chromium/high-temperature conversion isotope ratio mass spectrometry (EA-Cr/HTC-IRMS)

RATIONALE: Accurate hydrogen isotopic analysis of halogen- and sulfur-bearing organics has not been possible with traditional high-temperature conversion (HTC) because the formation of hydrogen-bearing reaction products other than molecular hydrogen (H 2 ) is responsible for non-quantitative H 2 -yields and possible hydrogen isotopic fractionation. Our previously introduced, new chromium-based EA-Cr/HTC-IRMS (Elemental Analyzer – Chromium/High Temperature Conversion – Isotope-Ratio Mass Spectrometry) technique focused primarily on nitrogen-bearing compounds. Several technical and analytical issues concerning halogen- and sulfur-bearing samples, however, remained unresolved and required further refinement of the reactor systems. METHODS: The EA-Cr/HTC reactor was substantially modified for the conversion of halogen- and sulfur-bearing samples. The performance of the novel conversion setup for solid and liquid samples was monitored and optimized using a simultaneously operating dual- detection system of IRMS and ion trap MS. The method with several variants in the reactor, including the addition of manganese metal chips, was evaluated in three laboratories using EA-Cr/HTC-IRMS (on-line method) and compared with traditional uranium-reduction-based conversion combined with manual dual-inlet IRMS analysis (off-line method) in one laboratory. RESULTS: The modified EA-Cr/HTC reactor setup showed an overall H 2 -recovery of more than 96 % for all halogen- and sulfur-bearing organic compounds. All results were successfully normalized via 2-point calibration with VSMOW-SLAP reference waters. Precise and accurate hydrogen isotopic analysis was achieved for a variety of organics containing F-, Cl-, Br-, I-, and S-bearing heteroelements. The robust nature of the on-line EA-Cr/HTC technique was demonstrated by a series of 196 consecutive measurements with a single reactor filling. CONCLUSIONS: The optimized EA-Cr/HTC reactor design can be implemented in existing analytical equipment using commercially available material and is universally applicable for both heteroelement-bearing and heteroelement-free organic-compound classes. The sensitivity and simplicity of the on-line EA-Cr/HTC-IRMS technique provide a much needed tool for routine hydrogen-isotope source tracing of organic contaminants in the environment

Ionic and electronic structure of sodium clusters up to N=59

We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that reproduces important bulk and atomic properties and facilitates structure calculations has been developed. Photoabsorption spectra have been calculated for $\mathrm{Na}_2$, $\mathrm{Na}_8$, and $\mathrm{Na}_9^+$ to $\mathrm{Na}_{59}^+$. The consistent inclusion of ionic structure considerably improves agreement with experiment. An icosahedral growth pattern is observed for $\mathrm{Na}_{19}^+$ to $\mathrm{Na}_{59}^+$. This finding is supported by photoabsorption data.Comment: To appear in Phys. Rev. B 62. Version with figures in better quality can be requested from the author

The Luminosity Function Of Field Galaxies And Its Evolution Since z=1

We present the B-band luminosity function and comoving space and luminosity densities for a sample of 2779 I-band selected field galaxies based on multi-color data from the CADIS survey. The sample is complete down to I_815 = 22 without correction and with completeness correction extends to I_815=23.0. By means of a new multi-color analysis the objects are classified according to their spectral energy distributions (SEDs) and their redshifts are determined with typical errors of delta z <= 0.03. We have split our sample into four redshift bins between z=0.1 and z=1.04 and into three SED bins E-Sa,Sa-Sc and starbursting (emission line) galaxies. The evolution of the luminosity function is clearly differential with SED. The normalization phi* of luminosity function for the E-Sa galaxies decreases towards higher redshift, and we find evidence that the comoving galaxy space density decreases with redshift as well. In contrast, we find phi* and the comoving space density increasing with redshift for the Sa-Sc galaxies. For the starburst galaxies we find a steepening of the luminosity function at the faint end and their comoving space density increases with redshift.Comment: 15 pages, 14 figures, accepted by Astronomy&Astrophysic