Accurate ab initio spin densities

We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys. 2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insights into chemically interesting features of the molecule under study such as the distribution of $\alpha$- and $\beta$-electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput. 2011, 7, 2740].Comment: 37 pages, 13 figure

Measurement of event shapes in deep inelastic scattering at HERA

Inclusive event-shape variables have been measured in the current region of the Breit frame for neutral current deep inelastic ep scattering using an integrated luminosity of 45.0 pb^-1 collected with the ZEUS detector at HERA. The variables studied included thrust, jet broadening and invariant jet mass. The kinematic range covered was 10 < Q^2 < 20,480 GeV^2 and 6.10^-4 < x < 0.6, where Q^2 is the virtuality of the exchanged boson and x is the Bjorken variable. The Q dependence of the shape variables has been used in conjunction with NLO perturbative calculations and the Dokshitzer-Webber non-perturbative corrections (`power corrections') to investigate the validity of this approach.Comment: 7+25 pages, 6 figure

Measurement of the open-charm contribution to the diffractive proton structure function

Production of D*+/-(2010) mesons in diffractive deep inelastic scattering has been measured with the ZEUS detector at HERA using an integrated luminosity of 82 pb^{-1}. Diffractive events were identified by the presence of a large rapidity gap in the final state. Differential cross sections have been measured in the kinematic region 1.5 < Q^2 < 200 GeV^2, 0.02 < y < 0.7, x_{IP} < 0.035, beta 1.5 GeV and |\eta(D*+/-)| < 1.5. The measured cross sections are compared to theoretical predictions. The results are presented in terms of the open-charm contribution to the diffractive proton structure function. The data demonstrate a strong sensitivity to the diffractive parton densities.Comment: 35 pages, 11 figures, 6 table

Inclusive jet cross sections in the Breit frame in neutral current deep inelastic scattering at HERA and determination of αs\alpha_{s}

Inclusive jet differential cross sections have been measured in neutral current deep inelastic e+p scattering for boson virtualities Q**2>125 GeV**2. The data were taken using the ZEUS detector at HERA and correspond to an integrated luminosity of 38.6 pb-1. Jets were identified in the Breit frame using the longitudinally invariant K_T cluster algorithm. Measurements of differential inclusive jet cross sections are presented as functions of jet transverse energy (E_T,jet), jet pseudorapidity and Q**2, for jets with E_T,jet>8 GeV. Next-to-leading-order QCD calculations agree well with the measurements both at high Q**2 and high E_T,jet. The value of alpha_s(M_Z), determined from an analysis of dsigma/dQ**2 for Q**2>500 GeV**2, is alpha_s(M_Z) = 0.1212 +/- 0.0017 (stat.) +0.0023 / -0.0031 (syst.) +0.0028 / -0.0027 (th.)

High-Q^2 neutral current cross sections in e^+p deep inelastic scattering at sqrt{s}=318 GeV

Cross sections for e^+p neutral current deep inelastic scattering have been measured at a centre-of-mass energy of sqrt{s}=318 GeV with the ZEUS detector at HERA using an integrated luminosity of 63.2 pb^-1. The double-differential cross section, d^2sigma/dxdQ^2, is presented for 200 GeV^2 < Q^2 < 30000 GeV^2 and for 0.005 < x < 0.65. The single-differential cross-sections dsigma/dQ^2, dsigma/dx and dsigma/dy are presented for Q^2 > 200 GeV^2. The effect of Z-boson exchange is seen in dsigma/dx measured for Q^2 > 10000 GeV^2. The data presented here were combined with ZEUS e^+p neutral current data taken at sqrt{s}=300 GeV and the structure function F_2^{em} was extracted. All results agree well with the predictions of the Standard Model.Comment: Two references corrected. To be published in Physical Review

Searches for excited fermions in ep collisions at HERA

Searches in ep collisions for heavy excited fermions have been performed with the ZEUS detector at HERA. Excited states of electrons and quarks have been searched for in e^+p collisions at a centre-of-mass energy of 300 GeV using an integrated luminosity of 47.7 pb^-1. Excited electrons have been sought via the decays e*->egamma, e*->eZ and e*->nuW. Excited quarks have been sought via the decays q*->qgamma and q*->qW. A search for excited neutrinos decaying via nu*->nugamma, nu*->nuZ and nu*->eW is presented using e^-p collisions at 318 GeV centre-of-mass energy, corresponding to an integrated luminosity of 16.7 pb^-1. No evidence for any excited fermion is found, and limits on the characteristic couplings are derived for masses below 250 GeV

Search for Resonance Decays to Lepton+jet at DESY HERA and Limits on Leptoquarks

A search for narrow-width resonances that decay into electron+jet or neutrino+jet has been performed with the ZEUS detector at the DESY ep collider HERA operating at center-of-mass energies of 300 and 318 GeV. An integrated e+p luminosity of 114.8 pb-1 and e-p luminosity of 16.7 pb-1 were used. No evidence for any resonance was found. Limits were derived on the Yukawa coupling λ as a function of the mass of a hypothetical resonance that has arbitrary decay branching ratios into eq or vq. These limits also apply to squarks predicted by R-parity-violating supersymmetry. Limits for the production of leptoquarks described by the Buchmüller-Rückl-Wyler model were also derived for masses up to 400 GeV. For λ = 0.1, leptoquark masses up to 290 GeV are excluded

New genetic loci link adipose and insulin biology to body fat distribution.

Body fat distribution is a heritable trait and a well-established predictor of adverse metabolic outcomes, independent of overall adiposity. To increase our understanding of the genetic basis of body fat distribution and its molecular links to cardiometabolic traits, here we conduct genome-wide association meta-analyses of traits related to waist and hip circumferences in up to 224,459 individuals. We identify 49 loci (33 new) associated with waist-to-hip ratio adjusted for body mass index (BMI), and an additional 19 loci newly associated with related waist and hip circumference measures (P < 5 × 10(-8)). In total, 20 of the 49 waist-to-hip ratio adjusted for BMI loci show significant sexual dimorphism, 19 of which display a stronger effect in women. The identified loci were enriched for genes expressed in adipose tissue and for putative regulatory elements in adipocytes. Pathway analyses implicated adipogenesis, angiogenesis, transcriptional regulation and insulin resistance as processes affecting fat distribution, providing insight into potential pathophysiological mechanisms