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]

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

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

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

The low-lying excitations of polydiacetylene

The Pariser-Parr-Pople Hamiltonian is used to calculate and identify the nature of the low-lying vertical transition energies of polydiacetylene. The model is solved using the density matrix renormalisation group method for a fixed acetylenic geometry for chains of up to 102 atoms. The non-linear optical properties of polydiacetylene are considered, which are determined by the third-order susceptibility. The experimental 1Bu data of Giesa and Schultz are used as the geometric model for the calculation. For short chains, the calculated E(1Bu) agrees with the experimental value, within solvation effects (ca. 0.3 eV). The charge gap is used to characterise bound and unbound states. The nBu is above the charge gap and hence a continuum state; the 1Bu, 2Ag and mAg are not and hence are bound excitons. For large chain lengths, the nBu tends towards the charge gap as expected, strongly suggesting that the nBu is the conduction band edge. The conduction band edge for PDA is agreed in the literature to be ca. 3.0 eV. Accounting for the strong polarisation effects of the medium and polaron formation gives our calculated E(nBu) ca. 3.6 eV, with an exciton binding energy of ca. 1.0 eV. The 2Ag state is found to be above the 1Bu, which does not agree with relaxed transition experimental data. However, this could be resolved by including explicit lattice relaxation in the Pariser- Parr-Pople-Peierls model. Particle-hole separation data further suggest that the 1Bu, 2Ag and mAg are bound excitons, and that the nBu is an unbound exciton.Comment: LaTeX, 23 pages, 4 postscript tables and 8 postscript figure

Provider- and patient-level predictors of oral anticancer agent initiation and adherence in patients with metastatic renal cell carcinoma

Background: Improving oral anticancer agent (OAA) initiation and adherence is the important quality-of-care issues, particularly since one fourth of anticancer agents being developed will be administered orally. Our objective was to identify provider- and patient-level characteristics associated with OAA initiation and adherence among individuals with metastatic renal cell carcinoma (mRCC). Methods: We used state cancer registry data linked to multi-payer claims data to identify patients with mRCC diagnosed in 2004–2015. Provider data were obtained from North Carolina Health Professions Data System and the National Plan & Provider Enumeration System. We estimated risk ratios (RRs) and corresponding 95% confidence limits (CLs) using modified Poisson regression to evaluate factors associated with OAA initiation and adherence. Results: Among the 207 (out of 687) patients who initiated an OAA following mRCC diagnosis and survived 90 days, median proportion of days covered was 0.91. Patients with a modal provider specializing in hematology/medical oncology were much more likely to initiate OAAs than those seen by other specialties. Additionally, patients with a female provider were more likely to initiate OAAs than those with a male provider. Compared to patients treated by providers practicing in both urban and rural areas, patients with providers practicing solely in urban areas were more likely to initiate OAAs, after controlling for patient-level factors (RR = 1.37; 95% CL: 1.09–1.73). Medicare patients were less likely to be adherent than those with private insurance (RR = 0.61; 95% CL: 0.42–0.87). Conclusions: Our results suggest that provider- and patient-level factors influence OAA initiation in patients with mRCC but only insurance type was associated with adherence

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