2,416 research outputs found

    Linear-scaling DFT+U with full local orbital optimization

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    We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model using nonorthogonal projector functions to define the localized subspaces, and apply it to a local-orbital DFT method including in situ orbital optimization. The resulting approach thus combines linear-scaling and systematic variational convergence. We demonstrate the scaling of the method by applying it to nickel oxide nano-clusters with sizes exceeding 7,000 atoms.Comment: 10 pages, 4 figures. This version (v3) matches that accepted for Physical Review B on 30th January 201

    New kinds of generalized variational-like inequality problems in topological vector spaces

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    AbstractIn this work, we consider a generalized nonlinear variational-like inequality problem, in topological vector spaces, and, by using the KKM technique, we prove an existence theorem. Our result extends a theorem of Ahmad and Irfan [R. Ahmad, S.S. Irfan, On the generalized nonlinear variational-like inequality problems, Appl. Math. Lett. 19 (2006) 294–297]

    A BIOMECHANICAL ANALYSIS OF FRONT VERSUS BACK SQUAT: INJURY IMPLICATIONS

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    The aim of this study was to examine the differences in trunk and lower limb kinematics between the front and back squat. 2D kinematic data was collected as participants (n = 12) completed three repetitions of both front and back squat exercises at 50 % of their back squat one repetition maximum. Stance width was standardised at 107(±10) % of biacromial breadth. The Wilcoxon signed ranks test was used to examine significant differences in dependent variables between both techniques. Results showed that the back squat exhibited a significantly greater trunk lean than the front squat throughout (p < 0.05) with no differences occurring in knee joint kinematics. The results of this study in conjunction with other squat related literature (Russell et al., 1989) suggest that the back squat gives rise to an increased risk of lower back injury

    Anxiety-like behavior and structural changes of the bed nucleus of the stria terminalis (BNST) in gestational protein-restricted male offspring

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    Animal evidence has suggested that maternal emotional and nutritional stress during pregnancy is associated with behavioral outcomes in offspring. The nature of the stresses applied may differ, but it is often assumed that the mother's hippocampus-hypothalamic-pituitary-adrenal (HHPA) axis response releases higher levels of glucocorticoid hormones. The bed nucleus of the stria terminalis (BNST) is in a pivotal position to regulate the HHPA axis and the stress response, and it has been implicated in anxiety behavior. In the current study, to search whether BNST structural changes and neurochemical alterations are associated with anxiety-related behavior in adult gestational protein-restricted offspring relative to an age-matched normal protein diet (NP) rats, we conduct behavioral tests and, BNST dendritic tree analysis by Sholl analysis, associated to immunoblotting-protein quantification [11β-HSD2, GR, MR, AT1R, 5HT1A and 5HT2A, corticotrophin-releasing factor (CRH) and CRH1]. Dams were maintained either on isocaloric standard rodent chow [with NP content, 17% casein or low protein content (LP), 6% casein] chow throughout their entire pregnancy. Here, in rats subjected to gestational protein restriction, we found: (a) a significant reduction in dendritic length and impoverished dendritic arborization in BNST neurons; (b) an elevated plasmatic corticosterone levels; and (c) associated with enhanced anxiety-like behavior when compared with age-matched NP offspring. Moreover, altered protein (11β-HSD2, GR, MR and type 1 CRH receptors) expressions may underlie the increase in anxiety-like behavior in LP offspring. This work represents the first demonstration that BNST developmental plasticity by maternal protein restriction, resulting in fine structural changes and neurochemical alterations that are associated with modified behavioral states.Fundação de Amparo à Pesquisa do Estado de São Paulo (2005/54362-4 and 2013/12486-5) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)info:eu-repo/semantics/publishedVersio

    Adipose tissue dysfunction, inflammation, and insulin resistance alternative pathways to cardiac remodelling in schizophrenia. A multimodal, case-control study

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    Background Cardiovascular disease is the leading cause of excess mortality in schizophrenia. Patients with schizophrenia show evidence of increased concentric cardiac remodelling (CCR), defined as an increase in left-ventricular mass over end-diastolic volumes. CCR is a predictor of cardiac disease, but the molecular pathways leading to this in schizophrenia are unknown. We aimed to explore the relevance of hypertensive and non-hypertensive pathways to CCR, and their potential molecular underpinnings in schizophrenia. Methods and findings In this multimodal case-control study we collected cardiac and whole-body fat magnetic resonance imaging (MRI), clinical measures, and blood levels of several cardiometabolic biomarkers known to potentially cause CCR from individuals with schizophrenia, alongside healthy controls (HCs) matched for age, sex, ethnicity, and body surface area. Of 50 participants, 34 (68%) were male. Participants with schizophrenia showed increases in cardiac concentricity (d=0.71, 95%CI: 0.12,1.30; p=0.01), indicative of CCR, but showed no differences in overall content or regional distribution of adipose tissue compared to HCs. Despite the cardiac changes, participants with schizophrenia did not demonstrate activation of the hypertensive CCR pathway; however, they showed evidence of adipose dysfunction: adiponectin was reduced (d=-0.69, 95%CI: -1.28,-0.10; p=0.02), with evidence of activation of downstream pathways including hypertriglyceridemia, elevated C-reactive protein, fasting glucose, and alkaline phosphatase. Conclusions People with schizophrenia showed adipose tissue dysfunction compared to BMI-matched HCs. The presence of non-hypertensive CCR and a dysmetabolic phenotype may contribute to excess cardiovascular risk in schizophrenia. If our results are confirmed, acting on this pathway could reduce cardiovascular risk and resultant lifeyears lost in people with schizophrenia

    Optoelectronic Studies of Methylammonium Lead Iodide Perovskite Solar Cells with Mesoporous TiO2: Separation of Electronic and Chemical Charge Storage, Understanding Two Recombination Lifetimes, and the Evolution of Band Offsets during J-V Hysteresis

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    Methylammonium lead iodide (MAPI) cells of the design FTO/sTiO2/ mpTiO2/MAPI/Spiro-OMeTAD/Au, where FTO is fluorine-doped tin oxide, sTiO2 indicates solid-TiO2, and mpTiO2 is mesoporous TiO2, are studied using transient photovoltage (TPV), differential capacitance, charge extraction, current interrupt, and chronophotoamperometry. We show that in mpTiO2/MAPI cells there are two kinds of extractable charge stored under operation: a capacitive electronic charge (&sim;0.2 &mu;C/ cm2) and another, larger charge (40 &mu;C/cm2), possibly related to mobile ions. Transient photovoltage decays are strongly double exponential with two time constants that differ by a factor of &sim;5, independent of bias light intensity. The fast decay (&sim;1 &mu;s at 1 sun) is assigned to the predominant charge recombination pathway in the cell. We examine and reject the possibility that the fast decay is due to ferroelectric relaxation or to the bulk photovoltaic effect. Like many MAPI solar cells, the studied cells show significant J&minus;V hysteresis. Capacitance vs open circuit voltage (Voc) data indicate that the hysteresis involves a change in internal potential gradients, likely a shift in band offset at the TiO2/MAPI interface. The TPV results show that the Voc hysteresis is not due to a change in recombination rate constant. Calculation of recombination flux at Voc suggests that the hysteresis is also not due to an increase in charge separation efficiency and that charge generation is not a function of applied bias. We also show that the J&minus;V hysteresis is not a light driven effect but is caused by exposure to electrical bias, light or dark.</div
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