Structural changes in quasi-one-dimensional many-electron systems: From linear to zigzag and beyond

Many-electron systems confined to a quasi-one-dimensional geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have been focused on the low-density regime, in which electrons are localized. The results reveal a wide variety of different charge and spin configurations, including linear and zig-zag chains, single-and double-strand helices, and twisted chains of dimers. The spin-spin coupling turns from weakly antiferromagnetic at relatively high density, to weakly ferromagnetic at the lowest densities considered in our computations. The stability of linear chains of localized charge has been investigated by analyzing the radial dependence of the self-consistent potential and by computing the dispersion relation of low-energy harmonic excitations.

Using geostatistical Bayesian Updating to integrate airborne radiometrics and soil geochemistry to improve mapping for mineral exploration

Mineral exploration programmes around the world use data from remote sensing, geophysics and direct sampling. On a regional scale, the combination of airborne geophysics and ground-based geochemical sampling can aid geological mapping and economic minerals exploration. The fact that airborne geophysical and traditional soil-sampling data are generated at different spatial resolutions means that they are not immediately comparable due to their different sampling density. Several geostatistical techniques, including indicator cokriging and collocated cokriging, can be used to integrate different types of data into a geostatistical model. With increasing numbers of variables the inference of the cross-covariance model required for cokriging can be demanding in terms of effort and computational time. In this paper a Gaussian-based Bayesian updating approach is applied to integrate airborne radiometric data and ground-sampled geochemical soil data to maximise information generated from the soil survey, to enable more accurate geological interpretation for the exploration and development of natural resources. The Bayesian updating technique decomposes the collocated estimate into a production of two models: prior and likelihood models. The prior model is built from primary information and the likelihood model is built from secondary information. The prior model is then updated with the likelihood model to build the final model. The approach allows multiple secondary variables to be simultaneously integrated into the mapping of the primary variable. The Bayesian updating approach is demonstrated using a case study from Northern Ireland where the history of mineral prospecting for precious and base metals dates from the 18th century. Vein-hosted, strata-bound and volcanogenic occurrences of mineralisation are found. The geostatistical technique was used to improve the resolution of soil geochemistry, collected one sample per 2 km2, by integrating more closely measured airborne geophysical data from the GSNI Tellus Survey, measured over a footprint of 65 x 200 m. The directly measured geochemistry data were considered as primary data in the Bayesian approach and the airborne radiometric data were used as secondary data. The approach produced more detailed updated maps and in particular maximized information on mapped estimates of zinc, copper and lead. Greater delineation of an elongated northwest/southeast trending zone in the updated maps strengthened the potential to investigate stratabound base metal deposits.

Computational cancer biology: education is a natural key to many locks

Background: Oncology is a field that profits tremendously from the genomic data generated by high-throughput technologies, including next-generation sequencing. However, in order to exploit, integrate, visualize and interpret such high-dimensional data efficiently, non-trivial computational and statistical analysis methods are required that need to be developed in a problem-directed manner.

Discussion: For this reason, computational cancer biology aims to fill this gap. Unfortunately, computational cancer biology is not yet fully recognized as a coequal field in oncology, leading to a delay in its maturation and, as an immediate consequence, an under-exploration of high-throughput data for translational research.

Summary: Here we argue that this imbalance, favoring 'wet lab-based activities', will be naturally rectified over time, if the next generation of scientists receives an academic education that provides a fair and competent introduction to computational biology and its manifold capabilities. Furthermore, we discuss a number of local educational provisions that can be implemented on university level to help in facilitating the process of harmonization.

Attitudes to community relations in Northern Ireland: signs of optimisim in the post-cease fire period?

This article uses attitudinal data to explore Catholic and Protestant perspectives on community relations and equality since the paramilitary cease fires in 1994. Although attitudes tend to fluctuate with the‘headline grabbing'events of the day, the article argues that there are signs that some fundamental changes have taken place in the post cease fire period. Of particular importance in this regard is the positive response recorded by the Catholic community towards government measures to tackle disadvantage and inequality. Equally significant is the protestant response to many of these measures which is often one of ambivalence rather than derision. In so far as the data appear to challenge the‘zero-sum'game that traditionally underpins relations between the two communities in Northern Ireland, they provide some grounds for optimism. Yet such optimism is tempered somewhat by the seeds of discontent which are manifest within the protestant community, particularly around issues of equality in employment and cultural traditions. Despite the more positive assessment of community relations and equality in 2002, it is argued that further monitoring will be required to determine the long-term effects of policy reform on relationships between the two communit

Electron recombination with multicharged ions via chaotic many-electron states

We show that a dense spectrum of chaotic multiply excited eigenstates can play a major role in collision processes involving many-electron multicharged ions. A statistical theory based on chaotic properties of the eigenstates enables one to obtain relevant energy-averaged cross sections in terms of sums over single-electron orbitals. Our calculation of low-energy electron recombination of Au25+ shows that the resonant process is 200 times more intense than direct radiative recombination, which explains the recent experimental results of Hoffknecht [J. Phys. B 31, 2415 (1998)].

Many-body theory of positron-atom interactions

A many-body theory approach is developed for the problem of positron-atom scattering and annihilation. Strong electron- positron correlations are included nonperturbatively through the calculation of the electron-positron vertex function. It corresponds to the sum of an infinite series of ladder diagrams, and describes the physical effect of virtual positronium formation. The vertex function is used to calculate the positron-atom correlation potential and nonlocal corrections to the electron-positron annihilation vertex. Numerically, we make use of B-spline basis sets, which ensures rapid convergence of the sums over intermediate states. We have also devised an extrapolation procedure that allows one to achieve convergence with respect to the number of intermediate- state orbital angular momenta included in the calculations. As a test, the present formalism is applied to positron scattering and annihilation on hydrogen, where it is exact. Our results agree with those of accurate variational calculations. We also examine in detail the properties of the large correlation corrections to the annihilation vertex.

The death blow to unlimited liability in Victorian Britain: The City of Glasgow failure

In 1878, one of Britain's largest banks, the City of Glasgow Bank, collapsed, leaving a huge deficit between its assets and liabilities. As this bank, similar to many other contemporary British banks, had unlimited liability, its failure was accompanied by the bankruptcy of the vast majority of its stockholders. It is generally believed that the collapse of this depository institution revealed the extent to which ownership in large joint-stock banks had been diffused to investors of very modest means. It is also believed that the failure resulted in bank shareholders dumping their shares unto the market. Our evidence, garnered from ownership records, trading data, and stock prices, offers no support for these widely held beliefs. © 2007 Elsevier Inc. All rights reserved.

Assessment Method for a Power Analysis to Identify Differentially Expressed Pathways

Gene expression data can provide a very rich source of information for elucidating the biological function on the pathway level if the experimental design considers the needs of the statistical analysis methods. The purpose of this paper is to provide a comparative analysis of statistical methods for detecting the differentially expression of pathways (DEP). In contrast to many other studies conducted so far, we use three novel simulation types, producing a more realistic correlation structure than previous simulation methods. This includes also the generation of surrogate data from two large-scale microarray experiments from prostate cancer and ALL. As a result from our comprehensive analysis of 41,004 parameter configurations, we find that each method should only be applied if certain conditions of the data from a pathway are met. Further, we provide method-specific estimates for the optimal sample size for microarray experiments aiming to identify DEP in order to avoid an underpowered design. Our study highlights the sensitivity of the studied methods on the parameters of the system. © 2012 Tripahti and Emmert-Streib.

An Integrated Approach to Quantifying Groundwater and Surface Water Contributions of Stream Flow

The management of water resources in Ireland prior to the Water Framework Directive (WFD) has focussed on surface water and groundwater as separate entities. A critical element to the successful implementation of the
WFD is to improve our understanding of the interaction between the two and flow mechanisms by which groundwaters discharge to surface waters. An improved understanding of the contribution of groundwater to surface water is required for the classification of groundwater body status and the determination of groundwater quality thresholds. The results of the study will also have a wider application to many areas of the WFD.
A subcommittee of the WFD Groundwater Working Group (GWWG) has been formed to develop a methodology to estimate the groundwater contribution to Irish Rivers. The group has selected a number of analytical techniques to quantify components of stream flow in an Irish context (Master Recession Curve, Unit Hydrograph, Flood Studies Report methodologies and
hydrogeological analytical modelling). The components of stream flow that can be identified include deep groundwater, intermediate and overland. These analyses have been tested on seven pilot catchments that have a variety of hydrogeological settings and have been used to inform and constrain a mathematical model. The mathematical model used was the NAM (NedbØr-AfstrØmnings-Model) rainfall-runoff model which is a module of DHIs MIKE 11 modelling suite. The results from these pilot catchments have been used to develop a decision model based on catchment descriptors from GIS datasets for the selection of NAM parameters. The datasets used include the mapping of aquifers, vulnerability and subsoils, soils, the Digital Terrain Model, CORINE and lakes. The national coverage of the GIS datasets has allowed the extrapolation of the mathematical model to regional catchments across Ireland.

Strong second harmonic generation in SiC, ZnO, GaN two-dimensional hexagonal crystals from first-principles many-body calculations

The second harmonic generation (SHG) intensity spectrum of SiC, ZnO, GaN two-dimensional hexagonal crystals is calculated by using a real-time first-principles approach based on Green's function theory [Attaccalite et al., Phys. Rev. B: Condens. Matter Mater. Phys. 2013 88, 235113]. This approach allows one to go beyond the independent particle description used in standard first-principles nonlinear optics calculations by including quasiparticle corrections (by means of the GW approximation), crystal local field effects and excitonic effects. Our results show that the SHG spectra obtained using the latter approach differ significantly from their independent particle counterparts. In particular they show strong excitonic resonances at which the SHG intensity is about two times stronger than within the independent particle approximation. All the systems studied (whose stabilities have been predicted theoretically) are transparent and at the same time exhibit a remarkable SHG intensity in the range of frequencies at which Ti:sapphire and Nd:YAG lasers operate; thus they can be of interest for nanoscale nonlinear frequency conversion devices. Specifically the SHG intensity at 800 nm (1.55 eV) ranges from about 40-80 pm V(-1) in ZnO and GaN to 0.6 nm V(-1) in SiC. The latter value in particular is 1 order of magnitude larger than values in standard nonlinear crystals.

Night-to-night variation of pulse oximetry in children with sleep-disordered breathing

BACKGROUND: Sleep-disordered breathing is a common and serious feature of many paediatric conditions and is particularly a problem in children with Down syndrome. Overnight pulse oximetry is recommended as an initial screening test, but it is unclear how overnight oximetry results should be interpreted and how many nights should be recorded.

METHODS: This retrospective observational study evaluated night-to-night variation using statistical measures of repeatability for 214 children referred to a paediatric respiratory clinic, who required overnight oximetry measurements. This included 30 children with Down syndrome. We measured length of adequate trace, basal SpO2, number of desaturations (>4% SpO2 drop for >10 s) per hour ('adjusted index') and time with SpO2<90%. We classified oximetry traces into normal or abnormal based on physiology.

RESULTS: 132 out of 214 (62%) children had three technically adequate nights' oximetry, including 13 out of 30 (43%) children with Down syndrome. Intraclass correlation coefficient for adjusted index was 0.54 (95% CI 0.20 to 0.81) among children with Down syndrome and 0.88 (95% CI 0.84 to 0.91) for children with other diagnoses. Negative predictor value of a negative first night predicting two subsequent negative nights was 0.2 in children with Down syndrome and 0.55 in children with other diagnoses.

CONCLUSIONS: There is substantial night-to-night variation in overnight oximetry readings among children in all clinical groups undergoing overnight oximetry. This is a more pronounced problem in children with Down syndrome. Increasing the number of attempted nights' recording from one to three provides useful additional clinical information.

Beyond the Orange and the Green. The Diversification of the Qualitative Social Research Landscape in Northern Ireland.

The Northern Ireland conflict has been described as one of the most over-researched conflicts in the world. However, this is a relatively recent development. For many years, when the conflict was most intense, social scientists in Northern Ireland were silent and not vocal. The sectarian violence that dominated the life in Northern Ireland as well as the fact that the country was a fundamentally unjust society contributed to this silence. However, since the peace process began in the mid 1990s, a growing number of qualitative studies have been published, utilising one-to-one interviews and focus group discussions, in order to "make people's voices heard" and deal with the consequences of the so-called "Troubles". This paper looks into the emergence of a qualitative social research landscape in Northern Ireland beyond the conflict and explores issues so far neglected. It is argued that a number of factors have contributed to this, among them the availability of research funding to voluntary and community sector organisations that use their data to influence policy-making and equality legislation in a country which is still deeply divided along socio-religious lines.

The first time: young people and sex in Northern Ireland.

The sexual health of people, particularly young people, in Northern Ireland is currently poor. Yet there has been little research conducted on sexual attitudes and lifestyles. This paper is based on data from the first ever major research project in this field in Northern Ireland. Using quantitative and qualitative methods, it targeted young people aged 14-25. A combination of a self-administered survey questionnaire, focus group discussions and one-to-one interviews was found to be most suitable for the collection of sensitive data on sexuality in a country where the social and moral climate had previously prevented studies of this nature. Information was collected on sexual attitudes and behaviour generally. This paper focuses on one crucial issue: the age of first sexual encounter. It explores the attitudes of young people to that experience and the use of contraception. Many of the findings match those of similar large-scale surveys in England and Wales, including the modal age of first sexual encounter and the influence of peer pressure on decision-making about first sex. There were significant gender differences in both behaviour and attitudes. It is hoped that the research results will influence future education and health policy, which has all too often been based on ignorance.

Ab initio simulation of charged slabs at constant chemical potential

We present a practical scheme for performing ab initio supercell calculations of charged slabs at constant electron chemical potential mu, rather than at constant number of electrons N-e. To this end, we define the chemical potential relative to a plane (or "reference electrode") at a finite distance from the slab (the distance should reflect the particular geometry of the situation being modeled). To avoid a net charge in the supercell, and thus make possible a standard supercell calculation, we restore the electroneutrality of the periodically repeated unit by means of a compensating charge, whose contribution to the total energy and potential is subtracted afterwards. The "constant mu" mode enables one to perform supercell calculation on slabs, where the slab is kept at a fixed potential relative to the reference electrode. We expect this to be useful in modeling many experimental situations, especially in electro-chemistry. (C) 2001 American Institute of Physics.