Stochastic density functional theory

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem since many types of large systems of interest have a rather broad DM range and are therefore not amenable to analysis using DFT methods. For this reason, the recently proposed stochastic DFT (sDFT), avoiding exhaustive DM evaluations, is emerging as an attractive alternative linear-scaling approach. This review develops a general formulation of sDFT in terms of a (non)orthogonal basis representation and offers an analysis of the statistical errors (SEs) involved in the calculation. Using a new Gaussian-type basis-set implementation of sDFT, applied to water clusters and silicon nanocrystals, it demonstrates and explains how the standard deviation and the bias depend on the sampling rate and the system size in various types of calculations. We also develop basis-set embedded-fragments theory, demonstrating its utility for reducing the SEs for energy, density of states and nuclear force calculations. Finally, we discuss the algorithmic complexity of sDFT, showing it has CPU wall-time linear-scaling. The method parallelizes well over distributed processors with good scalability and therefore may find use in the upcoming exascale computing architectures

Weak Chaos from Tsallis Entropy

We present a geometric, model-independent, argument that aims to explain why the Tsallis entropy describes systems exhibiting "weak chaos", namely systems whose underlying dynamics has vanishing largest Lyapunov exponent. Our argument relies on properties of a deformation map of the reals induced by the Tsallis entropy, and its conclusion agrees with all currently known results.Comment: 19 pages, Standard LaTeX2e, v2: addition of the last paragraph in Section 4. Three additional refs. To be published in QScience Connec

Physical activity attitudes, intentions and behaviour among 18-25 year olds: a mixed method study

Peer reviewedPublisher PD

Maximum-Entropy Weighting of Multi-Component Earth Climate Models

A maximum entropy-based framework is presented for the synthesis of projections from multiple Earth climate models. This identifies the most representative (most probable) model from a set of climate models -- as defined by specified constraints -- eliminating the need to calculate the entire set. Two approaches are developed, based on individual climate models or ensembles of models, subject to a single cost (energy) constraint or competing cost-benefit constraints. A finite-time limit on the minimum cost of modifying a model synthesis framework, at finite rates of change, is also reported.Comment: Inspired by discussions at the Mathematical and Statistical Approaches to Climate Modelling and Prediction workshop, Isaac Newton Institute for Mathematical Sciences, Cambridge, UK, 11 Aug. to 22 Dec. 2010. Accepted for publication in Climate Dynamics, 8 August 201

A methodology for projecting hospital bed need: a Michigan case study

Michigan's Department of Community Health (MDCH) is responsible for managing hospitals through the utilization of a Certificate of Need (CON) Commission. Regulation is achieved by limiting the number of beds a hospital can use for inpatient services. MDCH assigns hospitals to service areas and sub areas by use patterns. Hospital beds are then assigned within these Hospital Service Areas and Facility Sub Areas. The determination of the number of hospital beds a facility subarea is authorized to hold, called bed need, is defined in the Michigan Hospital Standards and published by the CON Commission and MDCH. These standards vaguely define a methodology for calculating hospital bed need for a projection year, five years ahead of the base year (defined as the most recent year for which patient data have been published by the Michigan Hospital Association). MDCH approached the authors and requested a reformulation of the process. Here we present a comprehensive guide and associated code as interpreted from the hospital standards with results from the 2011 projection year. Additionally, we discuss methodologies for other states and compare them to Michigan's Bed Need methodology

Observation of bright polariton solitons in a semiconductor microcavity

Microcavity polaritons are composite half-light half-matter quasi-particles, which have recently been demonstrated to exhibit rich physical properties, such as non-equilibrium Bose-Einstein condensation, parametric scattering and superfluidity. At the same time, polaritons have some important advantages over photons for information processing applications, since their excitonic component leads to weaker diffraction and stronger inter-particle interactions, implying, respectively, tighter localization and lower powers for nonlinear functionality. Here we present the first experimental observations of bright polariton solitons in a strongly coupled semiconductor microcavity. The polariton solitons are shown to be non-diffracting high density wavepackets, that are strongly localised in real space with a corresponding broad spectrum in momentum space. Unlike solitons known in other matter-wave systems such as Bose condensed ultracold atomic gases, they are non-equilibrium and rely on a balance between losses and external pumping. Microcavity polariton solitons are excited on picosecond timescales, and thus have significant benefits for ultrafast switching and transfer of information over their light only counterparts, semiconductor cavity lasers (VCSELs), which have only nanosecond response time

Serotonin and corticosterone rhythms in mice exposed to cigarette smoke and in patients with COPD:implication for COPD-associated neuropathogenesis

The circadian timing system controls daily rhythms of physiology and behavior, and disruption of clock function can trigger stressful life events. Daily exposure to cigarette smoke (CS) can lead to alteration in diverse biological and physiological processes. Smoking is associated with mood disorders, including depression and anxiety. Patients with chronic obstructive pulmonary disease (COPD) have abnormal circadian rhythms, reflected by daily changes in respiratory symptoms and lung function. Corticosterone (CORT) is an adrenal steroid that plays a considerable role in stress and anti-inflammatory responses. Serotonin (5-hydroxytryptamine; 5HT) is a neurohormone, which plays a role in sleep/wake regulation and affective disorders. Secretion of stress hormones (CORT and 5HT) is under the control of the circadian clock in the suprachiasmatic nucleus. Since smoking is a contributing factor in the development of COPD, we hypothesize that CS can affect circadian rhythms of CORT and 5HT secretion leading to sleep and mood disorders in smokers and patients with COPD. We measured the daily rhythms of plasma CORT and 5HT in mice following acute (3 d), sub-chronic (10 d) or chronic (6 mo) CS exposure and in plasma from non-smokers, smokers and patients with COPD. Acute and chronic CS exposure affected both the timing (peak phase) and amplitude of the daily rhythm of plasma CORT and 5HT in mice. Acute CS appeared to have subtle time-dependent effects on CORT levels but more pronounced effects on 5HT. As compared with CORT, plasma 5HT was slightly elevated in smokers but was reduced in patients with COPD. Thus, the effects of CS on plasma 5HT were consistent between mice and patients with COPD. Together, these data reveal a significant impact of CS exposure on rhythms of stress hormone secretion and subsequent detrimental effects on cognitive function, depression-like behavior, mood/anxiety and sleep quality in smokers and patients with COPD

The Prehistory of Potyviruses: Their Initial Radiation Was during the Dawn of Agriculture

Background: Potyviruses are found world wide, are spread by probing aphids and cause considerable crop damage. Potyvirus is one of the two largest plant virus genera and contains about 15% of all named plant virus species. When and why did the potyviruses become so numerous? Here we answer the first question and discuss the other. Methods and Findings: We have inferred the phylogenies of the partial coat protein gene sequences of about 50 potyviruses, and studied in detail the phylogenies of some using various methods and evolutionary models. Their phylogenies have been calibrated using historical isolation and outbreak events: the plum pox virus epidemic which swept through Europe in the 20th century, incursions of potyviruses into Australia after agriculture was established by European colonists, the likely transport of cowpea aphid-borne mosaic virus in cowpea seed from Africa to the Americas with the 16th century slave trade and the similar transport of papaya ringspot virus from India to the Americas. Conclusions/Significance: Our studies indicate that the partial coat protein genes of potyviruses have an evolutionary rate of about 1.1561024 nucleotide substitutions/site/year, and the initial radiation of the potyviruses occurred only about 6,600 years ago, and hence coincided with the dawn of agriculture. We discuss the ways in which agriculture may have triggered the prehistoric emergence of potyviruses and fostered their speciation

Personalization for unobtrusive service interaction

Increasingly, mobile devices play a key role in the communication between users and the services embedded in their environment. With ever greater number of services added to our surroundings, there is a need to personalize services according to the user needs and environmental context avoiding service behavior from becoming overwhelming. In order to prevent this information overload, we present a method for the development of mobile services that can be personalized in terms of obtrusiveness (the degree in which each service intrudes the user's mind) according to the user needs and preferences. That is, services can be developed to provide their functionality at different obtrusiveness levels depending on the user by minimizing the duplication of efforts. On the one hand, we provide mechanisms for describing the obtrusiveness degree required for a service. 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