Effect of weak disorder on the ground state of uniaxial dipolar spin systems in the upper critical dimension

Extensive Monte Carlo simulations are used to investigate the stability of the ferromagnetic ground state in three-dimensional systems of Ising dipoles with added quenched disorder. These systems model the collective ferromagnetic order observed in various systems with dipolar long-range interactions. The uniaxial dipolar spins are arranged on a face-centred cubic lattice with periodic boundary conditions. Finite-size scaling relations for the pure dipolar ferromagnetic system are derived by a renormalisation group calculation. These functions include logarithmic corrections to the expected mean field behaviour since the system is in its upper critical dimension. Scaled data confirm the validity of the finite-size scaling description and results are compared with subsequent analysis of weakly disordered systems. A disorder-temperature phase diagram displays the preservation of the ferromagnetic ground state with the addition of small amounts of disorder, suggesting the irrelevance of weak disorder in these systems.Comment: 6 pages, 4 figures; proceedings of the 3rd NEXT-Sigma-Phi Conference, Kolymbari, Greece, August 200

Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size

The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials and the gap between the highest occupied and the lowest unoccupied molecular orbitals. We have investigated the transition to the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other theoretical works.Comment: 30 pages, 10 figures, 3 table

Microphase separation in cross-linked polymer blends: Efficient replica RPA post-processing of simulation data for homopolymer networks

We investigate the behaviour of randomly cross-linked (co)polymer blends using a combination of replica theory and large-scale molecular dynamics simulations. In particular, we derive the analogue of the random phase approximation for systems with quenched disorder and show how the required correlation functions can be calculated efficiently. By post-processing simulation data for homopolymer networks we are able to describe neutron scattering measurements in heterogeneous systems without resorting to microscopic detail and otherwise unphysical assumptions. We obtain structure function data which illustrate the expected microphase separation and contain system-specific information relating to the intrinsic length scales of our networks.Comment: 8 pages, 5 figure

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Quantifying culture gaps between physicians and managers in Dutch hospitals: a survey

Background: The demands in hospitals for safety and quality, combined with limitations in financing health care require effective cooperation between physicians and managers. The complex relationship between both groups has been described in literature. We aim to add a perspective to literature, by developing a questionnaire which provides an opportunity to quantitatively report and elaborate on the size and content of differences between physicians and managers. Insight gained from use of the questionnaire might enable us to reflect on these differences and could provide practical tools to improve cooperation between physicians and managers, with an aim to enhance hospital performance.\ud \ud Methods: The CG-Questionnaire was developed by adjusting, pre-testing, and shortening Kralewski's questionnaire, and appeared suitable to measure culture gaps. It was shortened by exploratory factor analysis, using principal-axis factoring extraction with Varimax rotation. The CG-Questionnaire was sent to all physicians and managers within 37 Dutch general hospitals. ANOVA and paired sample T-tests were used to determine significant differences between perceptions of daily work practices based in both professional cultures; culture gaps. The size and content of culture gaps were determined with descriptive statistics.\ud \ud Results: The total response (27%) consisted of 929 physicians and 310 managers. The Cronbachs alpha's were 0.70 - 0.79. Statistical analyses showed many differences; culture gaps were found in the present situation; they were even larger in the preferred situation. Differences between both groups can be classified into three categories: (1) culture gaps in the present situation and not in the preferred, (2) culture gaps in the preferred situation and not in the present, and (3) culture gaps in both situations.\ud \ud Conclusions: With data from the CG-Questionnaire it is now possible to measure the size and content of culture gaps between physicians and managers in hospitals. Results gained with the CG-Questionnaire enables hospitals to reflect on these differences. Combining the results, we distinguished three categories of increasing complexity. We linked these three categories to three methods from intergroup literature (enhanced information, contact and ultimately meta cognition) which could help to improve the cooperation between physicians and managers

Random-phase approximation and its applications in computational chemistry and materials science

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.Comment: 25 pages, 11 figures, published online in J. Mater. Sci. (2012

Benchmark thermochemistry of the C_nH_{2n+2} alkane isomers (n=2--8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria

The thermochemistry of linear and branched alkanes with up to eight carbons has been reexamined by means of W4, W3.2lite and W1h theories. `Quasi-W4' atomization energies have been obtained via isodesmic and hypohomodesmotic reactions. Our best atomization energies at 0 K (in kcal/mol) are: 1220.04 n-butane, 1497.01 n-pentane, 1774.15 n-hexane, 2051.17 n-heptane, 2328.30 n-octane, 1221.73 isobutane, 1498.27 isopentane, 1501.01 neopentane, 1775.22 isohexane, 1774.61 3-methylpentane, 1775.67 diisopropyl, 1777.27 neohexane, 2052.43 isoheptane, 2054.41 neoheptane, 2330.67 isooctane, and 2330.81 hexamethylethane. Our best estimates for $\Delta H^\circ_{f,298K}$ are: -30.00 n-butane, -34.84 n-pentane, -39.84 n-hexane, -44.74 n-heptane, -49.71 n-octane, -32.01 isobutane, -36.49 isopentane, -39.69 neopentane, -41.42 isohexane, -40.72 3-methylpentane, -42.08 diisopropyl, -43.77 neohexane, -46.43 isoheptane, -48.84 neoheptane, -53.29 isooctane, and -53.68 hexamethylethane. These are in excellent agreement (typically better than 1 kJ/mol) with the experimental heats of formation at 298 K obtained from the CCCBDB and/or NIST Chemistry WebBook databases. However, at 0 K a large discrepancy between theory and experiment (1.1 kcal/mol) is observed for only neopentane. This deviation is mainly due to the erroneous heat content function for neopentane used in calculating the 0 K CCCBDB value. The thermochemistry of these systems, especially of the larger alkanes, is an extremely difficult test for density functional methods. A posteriori corrections for dispersion are essential. Particularly for the atomization energies, the B2GP-PLYP and B2K-PLYP double-hybrids, and the PW6B95 hybrid-meta GGA clearly outperform other DFT functionals.Comment: (J. Phys. Chem. A, in press

Meteorologically estimated exposure but not distance predicts asthma symptoms in schoolchildren in the environs of a petrochemical refinery: a cross-sectional study

<p>Abstract</p> <p>Background</p> <p>Community concern about asthma prompted an epidemiological study of children living near a petrochemical refinery in Cape Town, South Africa. Because of resource constraints and the complexity of refinery emissions, neither direct environmental measurements nor modelling of airborne pollutants was possible. Instead a meteorologically derived exposure metric was calculated with the refinery as the putative point source. The study aimed to determine whether (1) asthma symptom prevalences were elevated compared to comparable areas in Cape Town and (2) whether there was an association between asthma symptom prevalences and the derived exposure metric.</p> <p>Methods</p> <p>A cross-sectional study was carried out of all consenting school children aged 11 to 14 years attending schools in a defined area, utilizing the International Study of Asthma and Allergy in Childhood (ISAAC) written and video questionnaires. Information was collected on potential confounders, e.g. parental history of atopic disease, active and passive smoking by the participant, birth order, number of children in the home and distance from a major road. The exposure metric combined residential distance of each child from the refinery with a wind vector in the form of wind speed, wind direction and proportion of the year blown.</p> <p>Results</p> <p>A total of 2,361 children from 17 schools met the criteria for inclusion. In multivariate analysis, meteorologically estimated exposure (MEE), but not simple distance from the refinery, was positively associated with having to take an inhaler to school [odds ratio per interquartile range (OR) 1.22, 95% confidence interval (CI) 1.06-1.40], and with a number of video elicited asthma symptoms, including recent waking with wheezing (OR 1.33, 95% CI 1.06-1.66) and frequent wheezing at rest (OR 1.27, 95% CI 1.05 - 1.54). Symptom prevalences were higher than in other areas of the city, with frequent waking with wheezing being in great excess (OR 8.92, 95% CI 4.79-16.63).</p> <p>Conclusion</p> <p>The results support the hypothesis of an increased prevalence of asthma symptoms among children in the area as a result of refinery emissions and provide a substantive basis for community concern. The methodology also provides a low cost means of testing hypotheses about point source pollutant effects on surrounding populations of children.</p