22,616 research outputs found

    Generating optimized Fourier interpolation routines for density function theory using SPIRAL

    Get PDF
    © 2015 IEEE.Upsampling of a multi-dimensional data-set is an operation with wide application in image processing and quantum mechanical calculations using density functional theory. For small up sampling factors as seen in the quantum chemistry code ONETEP, a time-shift based implementation that shifts samples by a fraction of the original grid spacing to fill in the intermediate values using a frequency domain Fourier property can be a good choice. Readily available highly optimized multidimensional FFT implementations are leveraged at the expense of extra passes through the entire working set. In this paper we present an optimized variant of the time-shift based up sampling. Since ONETEP handles threading, we address the memory hierarchy and SIMD vectorization, and focus on problem dimensions relevant for ONETEP. We present a formalization of this operation within the SPIRAL framework and demonstrate auto-generated and auto-tuned interpolation libraries. We compare the performance of our generated code against the previous best implementations using highly optimized FFT libraries (FFTW and MKL). We demonstrate speed-ups in isolation averaging 3x and within ONETEP of up to 15%

    Pressure-induced delocalization of photoexcited states in a semiconducting polymer.

    Get PDF
    We present broadband transient absorption spectroscopy on the fluorescent copolymer poly(9,9-dioctylfluorene-co-benzothiadiazole) under hydrostatic pressure of up to 75 kbar. We observe a strong reduction of the stimulated emission intensity under pressure, coupled with slower decay kinetics and reduced fluorescence intensity. These observations indicate increased delocalization of photogenerated singlet excitons, facilitated by an increased dielectric constant at high pressure. Spin triplet excitons, generated via an iridium complex-F8BT oligomer, show reduced lifetimes under pressure

    Numerical ranges of an operator on an indefinite inner product space

    Get PDF
    For n x n complex matrices A and an n x n Hermitian matrix S, we consider the S-numerical range of A and the positive S-numerical range of A defined by WS(A) = {〈Av, v〉S/〈v, v〉S : v ∈ ℂn, 〈v, v〉S ≠ 0} and W S + (A) = {〈Av, v〉S : v ∈ ℂn, 〈v, v〉S = 1}, respectively, where 〈u, v〉S = v*Su. These sets generalize the classical numerical range, and they are closely related to the joint numerical range of three Hermitian forms and the cone generated by it. Using some theory of the joint numerical range we can give a detailed description of WS(A) and WS + (A) for arbitrary Hermitian matrices S. In particular, it is shown that WS + (A) is always convex and WS(A) is always p-convex for all S. Similar results are obtained for the sets VS(A) = {〈Av, v〉/〈Sv, v〉: v ∈ ℂn, 〈Sv, v〉 ≠ 0}, VS + (A) = {〈Av, v〉: v ∈ ℂn, 〈Sv, v〉 = 1}, where 〈u, v〉 = v* u. Furthermore, we characterize those linear operators preserving WS(A), WS + (A), V S(A), or VS + (A). Possible generalizations of our results, including their extensions to bounded linear operators on an infinite dimensional Hilbert or Krein space, are discussed.published_or_final_versio

    Peroxisomes in intestinal and gallbladder epithelial cells of the stickleback, Gasterosteus aculeatus L. (Teleostei)

    Get PDF
    The occurrence of microbodies in the epithelial cells of the intestine and gallbladder of the stickleback, Gasterosteus aculeatus L., is described. In the intestine the organelles are predominantly located in the apical and perinuclear zone of the cells and may contain small crystalline cores. In gallbladder epithelial cells the microbodies are distributed randomly. The latter organdies are characterized by the presence of large crystalloids. Cytochemical and biochemical experiments show that catalase and D-amino acid oxidase are main matrix components of the microbodies in both the intestinal and gallbladder epithelia. These organelles therefore are considered peroxisomes. In addition, in intestinal mucosa but not in gallbladder epithelium a low activity of palmitoyl CoA oxidase was detected biochemically. Urate oxidase and L-α hydroxy acid oxidase activities could not be demonstrated.

    How Do We Assess Civic Attitudes Toward Equal Rights? Data and Methodology

    Get PDF
    This open access thematic report identifies factors and conditions that can help schools and education systems promote tolerance in a globalized world. The IEA’s International Civic and Citizenship Study (ICCS) is a comparative research program designed to investigate the ways in which young people are prepared to undertake their roles as citizens, and provides a wealth of data permitting not only comparison between countries but also comparisons between schools within countries, and students within countries. Advanced analytical methods provide insights into relationships between students’ attitudes towards cultural diversity and the characteristics of the students themselves, their families, their teachers and school principals. The rich diversity of educational and cultural contexts in the 38 countries who participated in ICCS 2009 are also acknowledged and addressed. Readers interested in civic education and adolescents’ attitudes towards cultural diversity will find the theoretical perspectives explored engaging. For readers interested in methodology, the advanced analytical methods employed present textbook examples of how to address cross-cultural comparability of measurement instruments and multilevel data structures in international large-scale assessments (ILSA). Meanwhile, those interested in educational policy should find the identification and comparison of malleable factors across education systems that contribute to positive student attitudes towards cultural diversity a useful and thought-provoking resource

    Surface plasmon resonance using the catalytic domain of soluble guanylate cyclase allows the detection of enzyme activators.

    Get PDF
    Soluble Guanylate Cyclase (sGC) is the receptor for the signalling agent nitric oxide (NO) and catalyses the production of the second messenger cyclic guanosine monophosphate (cGMP) from guanosine triphosphate (GTP). The enzyme is an attractive drug target for small molecules that act in the cardiovascular and pulmonary systems, and has also shown to be a potential target in neurological disorders. We have discovered that 5-(indazol-3-yl)-1,2,4-oxadiazoles activate the enzyme in the absence of added NO and shown they bind to the catalytic domain of the enzyme after development of a surface plasmon resonance assay that allows the biophysical detection of intrinsic binding of ligands to the full length sGC and to a construct of the catalytic domain

    The Darlington and Northallerton Long Term Asthma Study: pulmonary function

    Get PDF
    BACKGROUND: The Darlington and Northallerton Asthma Study is an observational cohort study started in 1983. At that time little was published about long term outcome in asthma and the contribution of change in reversible disease or airway remodelling to any excess deterioration in function. The study design included regular review of overall and fixed function lung. We report the trends over fifteen years. METHODS: All asthmatics attending secondary care in 1983, 1988 and 1993 were recruited. Pulmonary function was recorded at attendance and potential best function estimated according to protocol. Rate of decline was calculated over each 5-year period and by linear regression analysis in those seen every time. The influence of potential explanatory variables on this decline was explored. RESULTS: 1724 satisfactory 5-year measurements were obtained in 912 subjects and in 200 subjects on all occasions. Overall rate of decline (ml/year (95%CI)) calculated from 5-year periods was FEV1 ♂41.0 (34.7–47.3), ♀28.9 (23.2–34.6) and best FVC ♂63.1 (55.1–71.2)ml/year, ♀45.8 (40.0–51.6).The principal association was with age. A dominant cubic factor suggested fluctuations in the rate of change in middle life with less rapid decline in youth and more rapid decline in the elderly. Rapid decline was possibly associated with short duration. Treatment step did not predict rate of deterioration. CONCLUSIONS: Function declined non-linearly and more rapidly than predicted from normal subjects. It reports for the first time a cubic relationship between age and pulmonary function. This should be taken into account when interpreting other articles reporting change in function over time
    corecore