Quantum fluid-dynamics from density functional theory

A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory. Our quantum fluid-dynamical approach is based on a variational principle and the Kohn-Sham ground-state energy functional, using only the occupied Kohn-Sham orbitals. It allows for an intuitive interpretation of electronic excitations in terms of intrinsic local currents that obey a continuity equation. We demonstrate the capabilities of this non-empirical approach by calculating the photoabsorption spectra of small sodium clusters. The quantitative agreement between theoretical and experimental spectra shows that even for the smallest clusters, the resonances observed experimentally at low temperatures can be interpreted in terms of density vibrations.Comment: RevTeX file with 2 figures. Update on April 17 2001: Typos corrected, references updated, larger axes labels on Fig. 1. Accepted for publication in Phys. Rev.

Static Electric Dipole Polarizabilities of Na Clusters

The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the clusters. The validity of a collective model for the static response of small systems is demonstrated. Our density functional calculations verify the trends and fine structure seen in a recent experiment. A pseudopotential that reproduces the experimental bulk bond length and atomic energy levels leads to a substantial increase in the calculated polarizabilities, in better agreement with experiment. We relate remaining differences in the magnitude of the theoretical and experimental polarizabilities to the finite temperature present in the experiments.Comment: 7 pages, 3 figures, accepted for publication in the European Physical Journal

Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory

The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within Kohn-Sham theory via the Optimized Effective Potential (OEP) yields polarizabilities close to the ones from highly accurate wavefunction-based calculations and exceeding the quality of exact-exchange-OEP. The orbital structure obtained with the OEP-SIC functional and approximations to it are discussed.Comment: accepted for publication in Physical Review Letter

Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time

We calculate the excitation energies of small neutral sodium clusters in the framework of time-dependent density-functional theory. In the presented calculations, we extract these energies from the power spectra of the dipole and quadrupole signals that result from a real-time and real-space propagation. For comparison with measured photoelectron spectra, we use the ionic configurations of the corresponding single-charged anions. Our calculations clearly improve on earlier results for photoelectron spectra obtained from static Kohn-Sham eigenvalues

The Hubble Legacy Archive ACS Grism Data

A public release of slitless spectra, obtained with ACS/WFC and the G800L grism, is presented. Spectra were automatically extracted in a uniform way from 153 archival fields (or "associations") distributed across the two Galactic caps, covering all observations to 2008. The ACS G800L grism provides a wavelength range of 0.55-1.00 \mu$m, with a dispersion of$40 \ \AA / pixel$and a resolution of$\sim 80\ \AA$for point-like sources. The ACS G800L images and matched direct images were reduced with an automatic pipeline that handles all steps from archive retrieval, alignment and astrometric calibration, direct image combination, catalogue generation, spectral extraction and collection of metadata. The large number of extracted spectra (73,581) demanded automatic methods for quality control and an automated classification algorithm was trained on the visual inspection of several thousand spectra. The final sample of quality controlled spectra includes 47,919 datasets (65of extracted spectra) for$32,149$unique objects, with a median$i_{\rm AB}$-band magnitude of 23.7, reaching 26.5 AB for the faintest objects. Each released dataset contains science-ready 1D and 2D spectra, as well as multi-band image cutouts of corresponding sources and a useful preview page summarising the direct and slitless data, astrometric and photometric parameters. In order to characterize the slitless spectra, emission-line flux and equivalent width sensitivity of the ACS data were compared with public ground-based spectra in the GOODS-South field. An example list of emission line galaxies with two or more identified lines is also included, covering the redshift range$0.2-4.6$.Comment: Accepted for publication in Astronomy and Astrophysics; 29 pages, 16 Figures, 4 Tables in text and 3Tables in Appendi

Effect of growth conditions on optical properties of CdSe/ZnSe single quantum dots

In this work, we have investigated the optical properties of two samples of CdSe quantum dots by using submicro-photoluminescence spectroscopy. The effect of vicinal-surface GaAs substrates on their properties has been also assessed. The thinner sample, grown on a substrate with vicinal surface, includes only dots with a diameter of less than 10 nm (type A islands). Islands of an average diameter of about 16 nm (type B islands) that are related to a phase transition via a Stranski-Krastanow growth process are also distributed in the thicker sample grown on an oriented substrate. We have studied the evolution of lineshapes of PL spectra for these two samples by improving spatial resolution that was achieved using nanoapertures or mesa structures. It was found that the use of a substrate with the vicinal surface leads to the suppression of excitonic PL emitted from a wetting layer.Comment: 2pages, 2 figures, Proceedings of International Conference On Superlattices Nano-Structures And Nano-Devices, July, Toulouse, France, to appear in the special issue of Physica

Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut

The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction error, but to do so in a way that will not violate size-consistency and will not go outside the standard Kohn-Sham density functional theory. The solution via the optimized effective potential (OEP) method will be discussed, first for the Perdew-Zunger self-interaction correction (whose performance for molecules is briefly summarized) and then for the more modern self-interaction corrections based upon unitarily-invariant indicators of iso-orbital regions. For the latter approaches, the OEP construction is greatly simplified. The kinetic-energy-based iso-orbital indicator \tau^W_\sigma(\re)/\tau_\sigma(\re) will be discussed and plotted, along with an alternative exchange-based indicator

Description of hysteretic current-voltage characteristics of SNS junctions

Simplified model for current-voltage characteristics of weak links is suggested. It is based on an approach considering the multiple Andreev reflection in metallic Josephson junction. The model allows to calculate current-voltage characteristics of the superconductor - normal metal - superconductor junctions with different thicknesses of normal layer at different temperatures. A hysteretic peculiarity of $V(I)$ dependence is described as result of the negative differential resistance. The current-voltage characteristic of high-$T_c$ composite YBCO +BaPbO${_3}$ were computed.Comment: 9 pages, 5 figures, submited to Supercond. Sci. Technol, replased Fig.5 for more correct comparison with experimen

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