van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO$_3$, the adsorption of small molecules within metal-organic frameworks (MOFs), the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general purpose functional that could be applied to a range of materials problems with a variety of competing interactions

From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which two types of TMC surface resonances (SR's) play key roles. The transition-metal derived SR is found to be a single measurable descriptor for the adsorption processes, implying that the Br{\o}nsted-Evans-Polanyi relation and scaling relations apply. This gives a picture with implications for ligand and vacancy effects and which has a potential for a broad screening procedure for heterogeneous catalysts.Comment: 5 pages, 3 figure

Isospin phases of vertically coupled double quantum rings under the influence of perpendicular magnetic fields

Vertically coupled double quantum rings submitted to a perpendicular magnetic field $B$ are addressed within the local spin-density functional theory. We describe the structure of quantum ring molecules containing up to 40 electrons considering different inter-ring distances and intensities of the applied magnetic field. When the rings are quantum mechanically strongly coupled, only bonding states are occupied and the addition spectrum of the artificial molecules resembles that of a single quantum ring, with some small differences appearing as an effect of the magnetic field. Despite the latter has the tendency to flatten the spectra, in the strong coupling limit some clear peaks are still found even when $B\neq 0$ that can be interpretated from the single-particle energy levels analogously as at zero applied field, namely in terms of closed-shell and Hund's-rule configurations. Increasing the inter-ring distance, the occupation of the first antibonding orbitals washes out such structures and the addition spectra become flatter and irregular. In the weak coupling regime, numerous isospin oscillations are found as a function of $B$.Comment: 27 pages, 11 figures. To be published in Phys. Rev.

Context-based modelling of information demand: approaches from information logistics and decision support

Readily available information is a crucial basis for making decisions, solving problems, or performing knowledge intensive work. Providing such information meeting the needs of a user has to be based on an accurate, purpose-oriented and up-to-date representation of the demand in question. The paper is devoted to a study of different context-based models of user demand. The selected approaches from the fields of information logistics and decision support are based on enterprise models and objectoriented constraint networks (OOCN). Combining these approaches will allow for an orchestrated use of enterprise models and OOCN for decision support. Discussion and integration of these approaches is illustrated using an example enterprise model, a related information demand context and a corresponding decision support context

Variation in wood properties among five full-sib families of Norway spruce (Picea abies)

Genetic- and environmental variation and correlation patterns were characterized for modulus of elasticity (MOE), modulus of rupture (MOR) and related wood traits: latewood proportion, wood density, spiral grain, microfibril angle and lignin content in five full-sib families of Norway spruce. The families were evaluated on the basis of clearwood specimens from the juvenile -mature wood transition zone of 93 sampled trees at age 30 year from seed. Family-means varied significantly ($p$ < 0.05) for all wood traits studied except lignin content. MOE varied between 7.9–14.1 GPa among trees and 9.4–11.0 GPa among families. MOR varied between 47–87 MPa among trees and 61–71 MPa among families. Families remained significantly different in an analysis of specific MOE (MOE/density) and MOR (MOR/density). Hence, solely relying on wood density as a wood quality trait in tree breeding would not fully yield the potential genetic gain for MOE and MOR. Correlations between wood structural traits and specific MOE and MOR are presented and discussed.Variabilité des propriétés du bois pour cinq familles de pleins-frères d'épicéa commun (Picea abies). La variabilité génétique et environnementale pour le module d'élasticité (MOE), le module de rupture (MOR) et certaines autres propriétés de base du bois (proportion de bois final, densité du bois, angle du fil, angle des microfibrilles et teneur en lignine) ont été étudiées au sein de cinq familles de pleins-frères d'épicéa commun ainsi que la liaison entre caractères. L'analyse a été réalisée à partir d'échantillons sans défaut issus de la zone de transition entre bois juvenile et bois mature de 93 arbres âgés de 30 ans (depuis la graine). Des différences significatives ($p$ < 0.05) entre familles ont été observées pour tous les caractères sauf pour la teneur en lignine. Les valeurs de MOE variaient entre 7.9–14.1 GPa entre arbres et entre 9.4–11.0 GPa entre familles. Pour MOR, ces valeurs s'échelonnaient entre 47–87 MPa entre arbres et entre 61–71 MPa entre familles. Les différences entre familles pour MOE et MOR sont restées significatives après normalisation pour la densité du bois. Il est noté que l'utilisation seule de la densité du bois comme critère de sélection ne permettrait pas d'obtenir les gains génétiques potentiels escomptés d'une sélection directe pour MOE et MOR. Les corrélations entre propriétés de base du bois et les valeurs normalisées de MOE et MOR sont présentées et discutées

Temperature dependent effective mass renormalization in a Coulomb Fermi liquid

We calculate numerically the quasiparticle effective mass (m*) renormalization as a function of temperature and electron density in two- and three-dimensional electron systems with long-range Coulomb interaction. In two dimensions, the leading temperature correction is linear and positive with the slope being a universal density independent number in the high density limit. We predict an enhancement of the effective mass at low temperatures and a non-monotonic temperature dependence at higher temperatures (T/T_F ~ 0.1) with the peak shifting toward higher temperatures as density decreases. In three dimensions, we find that the effective mass temperature dependence is nonlinear and non-universal, and depends on the electron density in a complicated way. At very high densities, the leading correction is positive, while at lower densities it changes sign and the effective mass decreases monotonically from its zero temperature value with increasing temperature

Modeling the Radio and X-ray Emission of SN 1993J and SN 2002ap

Modeling of radio and X-ray observations of supernovae interacting with their circumstellar media are discussed, with special application to SN 1993J and SN 2002ap. We emphasize the importance of including all relevant physical mechanisms, especially for the modeling of the radio light curves. The different conclusions for the absorption mechanism (free-free or synchrotron self-absorption), as well as departures from an $\rho \propto r^{-2}$ CSM, as inferred by some authors, are discussed in detail. We conclude that the evidence for a variation in the mass loss rate with time is very weak. The results regarding the efficiencies of magnetic field generation and relativistic particle acceleration are summarized.Comment: 10 pages, 2 figures. Uses svmult.cls. To appear in proceedings of IAU Colloquium 192 "Supernovae (10 years of SN 1993J)", April 2003, Valencia, Spain, eds. J. M. Marcaide and K. W. Weile

Vertically coupled double quantum rings at zero magnetic field

Within local-spin-density functional theory, we have investigated the `dissociation' of few-electron circular vertical semiconductor double quantum ring artificial molecules at zero magnetic field as a function of inter-ring distance. In a first step, the molecules are constituted by two identical quantum rings. When the rings are quantum mechanically strongly coupled, the electronic states are substantially delocalized, and the addition energy spectra of the artificial molecule resemble those of a single quantum ring in the few-electron limit. When the rings are quantum mechanically weakly coupled, the electronic states in the molecule are substantially localized in one ring or the other, although the rings can be electrostatically coupled. The effect of a slight mismatch introduced in the molecules from nominally identical quantum wells, or from changes in the inner radius of the constituent rings, induces localization by offsetting the energy levels in the quantum rings. This plays a crucial role in the appearance of the addition spectra as a function of coupling strength particularly in the weak coupling limit.Comment: 18 pages, 8 figures, submitted to Physical Review

Adaptive Optics Discovery of Supernova 2004ip in the Nuclear Regions of the Luminous Infrared Galaxy IRAS 18293-3413

We report a supernova discovery in Ks-band images from the NAOS CONICA adaptive optics (AO) system on the ESO Very Large Telescope (VLT). The images were obtained as part of a near-infrared search for highly-obscured supernovae in the nuclear regions of luminous and ultraluminous infrared galaxies. SN 2004ip is located within a circumnuclear starburst at 1.4 arcsec (or 500 pc) projected distance from the K-band nucleus of the luminous infrared galaxy IRAS 18293-3413. The supernova luminosity and light curve are consistent with a core-collapse event suffering from a host galaxy extinction of up to about 40 magnitudes in V-band which is as expected for a circumnuclear starburst environment. This is the first supernova to be discovered making use of AO correction and demonstrates the potential of the current 8-meter class telescopes equipped with AO in discovering supernovae from the innermost nuclear regions of luminous and ultraluminous infrared galaxies.Comment: 4 pages, 3 figures, ApJ Letters (accepted

Atrial fibrillation ablation techniques

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