Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)

The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality and requires statistical averages over thousands of trajectories. An efficient and accurate treatment of such extensive statistics is achieved in two steps: In a first step we evaluate the ab initio potential energy surface (PES) and determine an analytical representation. Then, in an independent second step dynamical calculations are performed on the analytical representation of the PES. Thus the dissociation dynamics is investigated without any crucial assumption except for the Born-Oppenheimer approximation which is anyhow employed when density-functional theory calculations are performed. The ab initio molecular dynamics is compared to detailed quantum dynamical calculations on exactly the same ab initio PES. The occurence of quantum oscillations in the sticking probability as a function of kinetic energy is addressed. They turn out to be very sensitive to the symmetry of the initial conditions. At low kinetic energies sticking is dominated by the steering effect which is illustrated using classical trajectories. The steering effects depends on the kinetic energy, but not on the mass of the molecules. Zero-point effects lead to strong differences between quantum and classical calculations of the sticking probability. The dependence of the sticking probability on the angle of incidence is analysed; it is found to be in good agreement with experimental data. The results show that the determination of the potential energy surface combined with high-dimensional dynamical calculations, in which all relevant degrees of freedon are taken into account, leads to a detailed understanding of the dissociation dynamics of hydrogen at a transition metal surface.Comment: 15 pages, 9 figures, subm. to Phys. Rev.

Wilson line correlators in two-dimensional noncommutative Yang-Mills theory

We study the correlator of two parallel Wilson lines in two-dimensional noncommutative Yang-Mills theory, following two different approaches. We first consider a perturbative expansion in the large-N limit and resum all planar diagrams. The second approach is non-perturbative: we exploit the Morita equivalence, mapping the two open lines on the noncommutative torus (which eventually gets decompacted) in two closed Wilson loops winding around the dual commutative torus. Planarity allows us to single out a suitable region of the variables involved, where a saddle-point approximation of the general Morita expression for the correlator can be performed. In this region the correlator nicely compares with the perturbative result, exhibiting an exponential increase with respect to the momentum p.Comment: 21 pages, 1 figure, typeset in JHEP style; some formulas corrected in Sect.3, one reference added, results unchange

Classical Solutions of the TEK Model and Noncommutative Instantons in Two Dimensions

The twisted Eguchi-Kawai (TEK) model provides a non-perturbative definition of noncommutative Yang-Mills theory: the continuum limit is approached at large $N$ by performing suitable double scaling limits, in which non-planar contributions are no longer suppressed. We consider here the two-dimensional case, trying to recover within this framework the exact results recently obtained by means of Morita equivalence. We present a rather explicit construction of classical gauge theories on noncommutative toroidal lattice for general topological charges. After discussing the limiting procedures to recover the theory on the noncommutative torus and on the noncommutative plane, we focus our attention on the classical solutions of the related TEK models. We solve the equations of motion and we find the configurations having finite action in the relevant double scaling limits. They can be explicitly described in terms of twist-eaters and they exactly correspond to the instanton solutions that are seen to dominate the partition function on the noncommutative torus. Fluxons on the noncommutative plane are recovered as well. We also discuss how the highly non-trivial structure of the exact partition function can emerge from a direct matrix model computation. The quantum consistency of the TEK formulation is eventually checked by computing Wilson loops in a particular limit.Comment: 41 pages, JHEP3. Minor corrections, references adde

Structural and dynamical properties of superfluid helium: a density functional approach

We present a novel density functional for liquid 4He, properly accounting for the static response function and the phonon-roton dispersion in the uniform liquid. The functional is used to study both structural and dynamical properties of superfluid helium in various geometries. The equilibrium properties of the free surface, droplets and films at zero temperature are calculated. Our predictions agree closely to the results of ab initio Monte Carlo calculations, when available. The introduction of a phenomenological velocity dependent interaction, which accounts for backflow effects, is discussed. The spectrum of the elementary excitations of the free surface and films is studied.Comment: 37 pages, REVTeX 3.0, figures on request at [email protected]

Localization for Yang-Mills Theory on the Fuzzy Sphere

We present a new model for Yang-Mills theory on the fuzzy sphere in which the configuration space of gauge fields is given by a coadjoint orbit. In the classical limit it reduces to ordinary Yang-Mills theory on the sphere. We find all classical solutions of the gauge theory and use nonabelian localization techniques to write the partition function entirely as a sum over local contributions from critical points of the action, which are evaluated explicitly. The partition function of ordinary Yang-Mills theory on the sphere is recovered in the classical limit as a sum over instantons. We also apply abelian localization techniques and the geometry of symmetric spaces to derive an explicit combinatorial expression for the partition function, and compare the two approaches. These extend the standard techniques for solving gauge theory on the sphere to the fuzzy case in a rigorous framework.Comment: 55 pages. V2: references added; V3: minor corrections, reference added; Final version to be published in Communications in Mathematical Physic

Open Wilson Lines and Group Theory of Noncommutative Yang-Mills Theory in Two Dimensions

The correlation functions of open Wilson line operators in two-dimensional Yang-Mills theory on the noncommutative torus are computed exactly. The correlators are expressed in two equivalent forms. An instanton expansion involves only topological numbers of Heisenberg modules and enables extraction of the weak-coupling limit of the gauge theory. A dual algebraic expansion involves only group theoretic quantities, winding numbers and translational zero modes, and enables analysis of the strong-coupling limit of the gauge theory and the high-momentum behaviour of open Wilson lines. The dual expressions can be interpreted physically as exact sums over contributions from virtual electric dipole quanta.Comment: 37 pages. References adde

On the pion-nucleon coupling constant

In view of persisting misunderstanding about the determination of the pion-nucleon coupling constants in the Nijmegen multienergy partial-wave analyses of pp, np, and pbar-p scattering data, we present additional information which may clarify several points of discussion. We comment on several recent papers addressing the issue of the pion-nucleon coupling constant and criticizing the Nijmegen analyses.Comment: 19 pages, Nijmegen preprint THEF-NYM-92-0

Search for direct production of charginos and neutralinos in events with three leptons and missing transverse momentum in √s = 7 TeV pp collisions with the ATLAS detector

A search for the direct production of charginos and neutralinos in final states with three electrons or muons and missing transverse momentum is presented. The analysis is based on 4.7 fb−1 of proton–proton collision data delivered by the Large Hadron Collider and recorded with the ATLAS detector. Observations are consistent with Standard Model expectations in three signal regions that are either depleted or enriched in Z-boson decays. Upper limits at 95% confidence level are set in R-parity conserving phenomenological minimal supersymmetric models and in simplified models, significantly extending previous results

An Integrated TCGA Pan-Cancer Clinical Data Resource to Drive High-Quality Survival Outcome Analytics

For a decade, The Cancer Genome Atlas (TCGA) program collected clinicopathologic annotation data along with multi-platform molecular profiles of more than 11,000 human tumors across 33 different cancer types. TCGA clinical data contain key features representing the democratized nature of the data collection process. To ensure proper use of this large clinical dataset associated with genomic features, we developed a standardized dataset named the TCGA Pan-Cancer Clinical Data Resource (TCGA-CDR), which includes four major clinical outcome endpoints. In addition to detailing major challenges and statistical limitations encountered during the effort of integrating the acquired clinical data, we present a summary that includes endpoint usage recommendations for each cancer type. These TCGA-CDR findings appear to be consistent with cancer genomics studies independent of the TCGA effort and provide opportunities for investigating cancer biology using clinical correlates at an unprecedented scale. Analysis of clinicopathologic annotations for over 11,000 cancer patients in the TCGA program leads to the generation of TCGA Clinical Data Resource, which provides recommendations of clinical outcome endpoint usage for 33 cancer types

Measurement of D*+/- meson production in jets from pp collisions at sqrt(s) = 7 TeV with the ATLAS detector

This paper reports a measurement of D*+/- meson production in jets from proton-proton collisions at a center-of-mass energy of sqrt(s) = 7 TeV at the CERN Large Hadron Collider. The measurement is based on a data sample recorded with the ATLAS detector with an integrated luminosity of 0.30 pb^-1 for jets with transverse momentum between 25 and 70 GeV in the pseudorapidity range |eta| < 2.5. D*+/- mesons found in jets are fully reconstructed in the decay chain: D*+ -> D0pi+, D0 -> K-pi+, and its charge conjugate. The production rate is found to be N(D*+/-)/N(jet) = 0.025 +/- 0.001(stat.) +/- 0.004(syst.) for D*+/- mesons that carry a fraction z of the jet momentum in the range 0.3 < z < 1. Monte Carlo predictions fail to describe the data at small values of z, and this is most marked at low jet transverse momentum.Comment: 10 pages plus author list (22 pages total), 5 figures, 1 table, matches published version in Physical Review