Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of the electronic structure of solids with the screened-exchange local density approximation. Details of the formalism, which is based on the method of Massidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for the unscreened Hartree-Fock exchange are given. The results for the transition-energy and structural properties of several test cases are presented. Results of calculations of the Cu electric-field gradient in Cu2O are also presented, and it is shown that the hybrid functionals are much more accurate than the standard local-density or generalized gradient approximations

Cluster Dynamical Mean-field calculations for TiOCl

Based on a combination of cluster dynamical mean field theory (DMFT) and density functional calculations, we calculated the angle-integrated spectral density in the layered $s=1/2$ quantum magnet TiOCl. The agreement with recent photoemission and oxygen K-edge X-ray absorption spectroscopy experiments is found to be good. Th e improvement achieved with this calculation with respect to previous single-site DMFT calculations is an indication of the correlated nature and low-dimensionality of TiOCl.Comment: 9 pages, 3 figures, improved version as publishe

Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains

Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of nonadditive many-body interactions between the monomers in the chains, the so-called energy increments. Van der Waals constants for the two-body dispersion interaction between distant monomers in the infinite chains are extracted from this decomposition. They allow a partitioning of the correlation contribution to the binding energy into short- and long-range terms. This finding affords a significant reduction in the computational effort of ab initio calculations for solids as only the short-range part requires a sophisticated treatment whereas the long-range part can be summed immediately to infinite distances.Comment: 9 pages, 4 figures, 3 tables, RevTeX4, corrected typo

A standardised assessment scheme for conventional EEG in preterm infants

Objective: To develop a standardised scheme for assessing normal and abnormal electroencephalography (EEG) features of preterm infants. To assess the interobserver agreement of this assessment scheme. Methods: We created a standardised EEG assessment scheme for 6 different post-menstrual age (PMA) groups using 4 EEG categories. Two experts, not involved in the development of the scheme, evaluated this on 24 infants <32 weeks gestational age (GA) using random 2 hour EEG epochs. Where disagreements were found, the features were checked and modified. Finally, the two experts independently evaluated 2 hour EEG epochs from an additional 12 infants <37 weeks GA. The percentage of agreement was calculated as the ratio of agreements to the sum of agreements plus disagreements. Results: Good agreement in all patients and EEG feature category was obtained, with a median agreement between 80% and 100% over the 4 EEG assessment categories. No difference was found in agreement rates between the normal and abnormal features (p = 0.959). Conclusions: We developed a standard EEG assessment scheme for preterm infants that shows good interobserver agreement. Significance: This will provide information to Neonatal Intensive Care Unit (NICU) staff about brain activity and maturation. We hope this will prove useful for many centres seeking to use neuromonitoring during critical care for preterm infants

Emergence of magnetism in graphene materials and nanostructures

Magnetic materials and nanostructures based on carbon offer unique opportunities for future technological applications such as spintronics. This article reviews graphene-derived systems in which magnetic correlations emerge as a result of reduced dimensions, disorder and other possible scenarios. In particular, zero-dimensional graphene nanofragments, one-dimensional graphene nanoribbons, and defect-induced magnetism in graphene and graphite are covered. Possible physical mechanisms of the emergence of magnetism in these systems are illustrated with the help of computational examples based on simple model Hamiltonians. In addition, this review covers spin transport properties, proposed designs of graphene-based spintronic devices, magnetic ordering at finite temperatures as well as the most recent experimental achievements.Comment: tutorial-style review article -- 18 pages, 19 figure

The mass profile of galaxy clusters out to ~2 r200

We analyze the internal dynamics of 43 non-interacting clusters which are selected from the 2dF Galaxy Redshift Survey 100k public release. We join together the 43 clusters into an ensemble cluster by appropriately scaling their galaxy velocities and clustercentric distances. We solve the Jeans equation for the hydrostatic equilibrium for the member galaxies within the virial radius of the ensemble cluster, assuming isotropic orbits. We constrain the cluster mass profile within the virial radius by exploring parameterized models for the cluster mass-density profile. We find that both cuspy profiles and profiles with a core are acceptable. In particular, the concentration parameter of the best fit NFW model is as predicted from numerical simulations in a LambdaCDM cosmology. Density profiles with very large core-radii are ruled out. Beyond the virial radius, dynamical equilibrium cannot be taken for granted, and the Jeans equation may not be applicable. In order to extend our dynamical analysis out to ~2 virial radii, we rely upon the method which uses the amplitude of caustics in the space of galaxy clustercentric distances and velocities. We find very good agreement between the mass profile determined with the caustic method and the extrapolation to ~2 virial radii of the best-fit mass profile determined by the Jeans analysis in the virialized inner region. We determine the mass-to-number density profile, and find it is fully consistent with a constant within the virial radius. The mass-to-number density profile is however inconsistent with a constant when the full radial range from 0 to ~2 virial radii is considered, unless the sample used to determine the number density profile is restricted to the early-type galaxies.Comment: To be published in ApJ - 20 pages, 9 figure

Flow Index: a novel, non-invasive, continuous, quantitative method to evaluate patient inspiratory effort during pressure support ventilation

Background: The evaluation of patient effort is pivotal during pressure support ventilation, but a non-invasive, continuous, quantitative method to assess patient inspiratory effort is still lacking. We hypothesized that the concavity of the inspiratory flow-time waveform could be useful to estimate patient’s inspiratory effort. The purpose of this study was to assess whether the shape of the inspiratory flow, as quantified by a numeric indicator, could be associated with inspiratory effort during pressure support ventilation. Methods: Twenty-four patients in pressure support ventilation were enrolled. A mathematical relationship describing the decay pattern of the inspiratory flow profile was developed. The parameter hypothesized to estimate effort was named Flow Index. Esophageal pressure, airway pressure, airflow, and volume waveforms were recorded at three support levels (maximum, minimum and baseline). The association between Flow Index and reference measures of patient effort (pressure time product and pressure generated by respiratory muscles) was evaluated using linear mixed effects models adjusted for tidal volume, respiratory rate and respiratory rate/tidal volume. Results: Flow Index was different at the three pressure support levels and all group comparisons were statistically significant. In all tested models, Flow Index was independently associated with patient effort (p < 0.001). Flow Index prediction of inspiratory effort agreed with esophageal pressure-based methods. Conclusions: Flow Index is associated with patient inspiratory effort during pressure support ventilation, and may provide potentially useful information for setting inspiratory support and monitoring patient-ventilator interactions

Pole structure of the Hamiltonian ζ\zeta-function for a singular potential

We study the pole structure of the $\zeta$-function associated to the Hamiltonian $H$ of a quantum mechanical particle living in the half-line $\mathbf{R}^+$, subject to the singular potential $g x^{-2}+x^2$. We show that $H$ admits nontrivial self-adjoint extensions (SAE) in a given range of values of the parameter $g$. The $\zeta$-functions of these operators present poles which depend on $g$ and, in general, do not coincide with half an integer (they can even be irrational). The corresponding residues depend on the SAE considered.Comment: 12 pages, 1 figure, RevTeX. References added. Version to appear in Jour. Phys. A: Math. Ge