Die informations- und kommunikationstechnische Infrastruktur und ihre mittelfristige Entwicklung an den Hochschulen des Landes NRW

Dieser Bericht des Arbeitskreises der Leiter wissenschaftlicher Rechenzentren in NRW (ARNW) richtet sich an die Hochschulleitungen und die Verantwortlichen für Grundstrukturen in Information und Kommunikation (IuK). Er informiert über aktuelle wichtige Fragen, besonders über den Stand und Einsatz von IuK-Technologien. In Anbetracht der anhaltend schnellen Weiterentwicklung dieses Technologiefeldes, die sich auf alle Bereiche der Hochschulen auswirkt, halten wir das für wichtig, damit vermieden wird, dass wichtige Themen am Rande bleiben. Das neue Hochschulgesetz und der Qualitätspakt machen darüber hinaus eine Positionierung der Hochschulen in NRW zur IuK-Infrastruktur unabdingbar

The Cerium volume collapse: Results from the LDA+DMFT approach

The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the Ce energy, spectrum, and double occupancy as a function of volume. At low temperatures, the correlation energy exhibits an anomalous region of negative curvature which drives the system towards a thermodynamic instability, i.e., the $\gamma$-to-$\alpha$ volume collapse, consistent with experiment. The connection of the energetic with the spectral evolution shows that the physical origin of the energy anomaly and, thus, the volume collapse is the appearance of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid growth in the double occupancy.Comment: 4 pages, 3 figure

Complete Experimental Structure Determination of the p(3x2)pg Phase of Glycine on Cu{110}

We present a quantitative low energy electron diffraction (LEED) surface-crystallograpic study of the complete adsorption geometry of glycine adsorbed on Cu{110} in the ordered p(3×2) phase. The glycine molecules form bonds to the surface through the N atoms of the amino group and the two O atoms of the de-protonated carboxylate group, each with separate Cu atoms such that every Cu atom in the first layer is involved in a bond. Laterally, N atoms are nearest to the atop site (displacement 0.41 Å). The O atoms are asymmetrically displaced from the atop site by 0.54 Å and 1.18 Å with two very different O-Cu bond lengths of 1.93 Å and 2.18 Å. The atom positions of the upper-most Cu layers show small relaxations within 0.07 Å of the bulk-truncated surface geometry. The unit cell of the adsorbate layer consists of two glycine molecules, which are related by a glide-line symmetry operation. This study clearly shows that a significant coverage of adsorbate structures without this glide-line symmetry must be rejected, both on the grounds of the energy dependence of the spot intensities (LEED-IV curves) and of systematic absences in the LEED pattern

On the nature of the magnetic ground-state wave function of V_2O_3

After a brief historical introduction, we dwell on two recent experiments in the low-temperature, monoclinic phase of V_2O_3: K-edge resonant x-ray scattering and non-reciprocal linear dichroism, whose interpretations are in conflict, as they require incompatible magnetic space groups. Such a conflict is critically reviewed, in the light of the present literature, and new experimental tests are suggested, in order to determine unambiguously the magnetic group. We then focus on the correlated, non-local nature of the ground-state wave function, that is at the basis of some drawbacks of the LDA+U approach: we singled out the physical mechanism that makes LDA+U unreliable, and indicate the way out for a possible remedy. Finally we explain, by means of a symmetry argument related to the molecular wave function, why the magnetic moment lies in the glide plane, even in the absence of any local symmetry at vanadium sites.Comment: 7 pages, 1 figur

Using state space differential geometry for nonlinear blind source separation

Given a time series of multicomponent measurements of an evolving stimulus, nonlinear blind source separation (BSS) seeks to find a "source" time series, comprised of statistically independent combinations of the measured components. In this paper, we seek a source time series with local velocity cross correlations that vanish everywhere in stimulus state space. However, in an earlier paper the local velocity correlation matrix was shown to constitute a metric on state space. Therefore, nonlinear BSS maps onto a problem of differential geometry: given the metric observed in the measurement coordinate system, find another coordinate system in which the metric is diagonal everywhere. We show how to determine if the observed data are separable in this way, and, if they are, we show how to construct the required transformation to the source coordinate system, which is essentially unique except for an unknown rotation that can be found by applying the methods of linear BSS. Thus, the proposed technique solves nonlinear BSS in many situations or, at least, reduces it to linear BSS, without the use of probabilistic, parametric, or iterative procedures. This paper also describes a generalization of this methodology that performs nonlinear independent subspace separation. In every case, the resulting decomposition of the observed data is an intrinsic property of the stimulus' evolution in the sense that it does not depend on the way the observer chooses to view it (e.g., the choice of the observing machine's sensors). In other words, the decomposition is a property of the evolution of the "real" stimulus that is "out there" broadcasting energy to the observer. The technique is illustrated with analytic and numerical examples.Comment: Contains 14 pages and 3 figures. For related papers, see http://www.geocities.com/dlevin2001/ . New version is identical to original version except for URL in the bylin

Adaptations of Natural Killer Cells to Self-MHC Class I.

Natural Killer (NK) cells use germ line encoded receptors to detect diseased host cells. Despite the invariant recognition structures, NK cells have a significant ability to adapt to their surroundings, such as the presence or absence of MHC class I molecules. It has been assumed that this adaptation occurs during NK cell development, but recent findings show that mature NK cells can also adapt to the presence or absence of MHC class I molecules. Here, we summarize how NK cells adjust to changes in the expression of MHC class I molecules. We propose an extension of existing models, in which MHC class I recognition during NK cell development sequentially instructs and maintains NK cell function. The elucidation of the molecular basis of the two effects may identify ways to improve the fitness of NK cells and to prevent the loss of NK cell function due to persistent alterations in their environment

Activation by SLAM Family Receptors Contributes to NK Cell Mediated "Missing-Self" Recognition.

Natural Killer (NK) cells attack normal hematopoietic cells that do not express inhibitory MHC class I (MHC-I) molecules, but the ligands that activate NK cells remain incompletely defined. Here we show that the expression of the Signaling Lymphocyte Activation Molecule (SLAM) family members CD48 and Ly9 (CD229) by MHC-I-deficient tumor cells significantly contributes to NK cell activation. When NK cells develop in the presence of T cells or B cells that lack inhibitory MHC-I but express activating CD48 and Ly9 ligands, the NK cells' ability to respond to MHC-I-deficient tumor cells is severely compromised. In this situation, NK cells express normal levels of the corresponding activation receptors 2B4 (CD244) and Ly9 but these receptors are non-functional. This provides a partial explanation for the tolerance of NK cells to MHC-I-deficient cells in vivo. Activating signaling via 2B4 is restored when MHC-I-deficient T cells are removed, indicating that interactions with MHC-I-deficient T cells dominantly, but not permanently, impair the function of the 2B4 NK cell activation receptor. These data identify an important role of SLAM family receptors for NK cell mediated "missing-self" reactivity and suggest that NK cell tolerance in MHC-I mosaic mice is in part explained by an acquired dysfunction of SLAM family receptors

Dynamical Mean-Field Theory and Its Applications to Real Materials

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme for the ab initio investigation of correlated electron materials. The set-up of this approach and its application to materials such as (Sr,Ca)VO_3, V_2O_3, and Cerium is discussed. The calculated spectra are compared with the spectroscopically measured electronic excitation spectra. The surprising similarity between the spectra of the single-impurity Anderson model and of correlated bulk materials is also addressed.Comment: 20 pages, 9 figures, invited paper for the JPSJ Special Issue "Kondo Effect - 40 Years after the Discovery"; final version, references adde

Feed rate modeling in circular–circular interpolation discontinuity for high-speed milling

In this paper, a modeling approach is presented in order to evaluate feed rate during a circular interpolation in high-speed milling. The developed model depends on the type of discontinuity and the kinematic performance of the machine tool. To begin with, a feed rate modeling for circular interpolation with continuity in tangency is developed. After, the discontinuity in tangency between two circular interpolations is replaced by discontinuity in curvature by adding a fillet which is in relation to the functional tolerance ε imposed in the part design. An experimental study has been carried out to validate the models