24,592 research outputs found

    Excited State Specific Multi-Slater Jastrow Wave Functions

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    We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual excited states. In addition to the Jastrow variables and linear expansion coefficients, this optimization includes state-specific orbital relaxations in order to avoid the compromises necessary in state-averaged approaches. We demonstrate that, when combined with variance matching to help balance the quality of the approximation across different states, this approach delivers accurate excitation energies even when using very modest multi-Slater expansions. Intriguingly, this accuracy is maintained even when studying a difficult chlorine-anion-to-π∗\pi^{*} charge transfer in which traditional state-averaged multi-reference methods must contend with different states that require drastically different orbital relaxations.Comment: 16 pages, 6 figures, 2 table

    The two gap transitions in Ge1−x_{1-x}Snx_x: effect of non-substitutional complex defects

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    The existence of non-substitutional β\beta-Sn defects in Ge1−x_{1-x}Snx_{x} was confirmed by emission channeling experiments [Decoster et al., Phys. Rev. B 81, 155204 (2010)], which established that although most Sn enters substitutionally (α\alpha-Sn) in the Ge lattice, a second significant fraction corresponds to the Sn-vacancy defect complex in the split-vacancy configuration ( β\beta-Sn ), in agreement with our previous theoretical study [Ventura et al., Phys. Rev. B 79, 155202 (2009)]. Here, we present our electronic structure calculation for Ge1−x_{1-x}Snx_{x}, including substitutional α\alpha-Sn as well as non-substitutional β\beta-Sn defects. To include the presence of non-substitutional complex defects in the electronic structure calculation for this multi-orbital alloy problem, we extended the approach for the purely substitutional alloy by Jenkins and Dow [Jenkins and Dow, Phys. Rev. B 36, 7994 (1987)]. We employed an effective substitutional two-site cluster equivalent to the real non-substitutional β\beta-Sn defect, which was determined by a Green's functions calculation. We then calculated the electronic structure of the effective alloy purely in terms of substitutional defects, embedding the effective substitutional clusters in the lattice. Our results describe the two transitions of the fundamental gap of Ge1−x_{1-x}Snx_{x} as a function of the total Sn-concentration: namely from an indirect to a direct gap, first, and the metallization transition at higher xx. They also highlight the role of β\beta-Sn in the reduction of the concentration range which corresponds to the direct-gap phase of this alloy, of interest for optoelectronics applications.Comment: 11 pages, 9 Figure

    Retinoic acid as a modulator of T cell immunity

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    Indexación: Scopus. DOAJ.Vitamin A, a generic designation for an array of organic molecules that includes retinal, retinol and retinoic acid, is an essential nutrient needed in a wide array of aspects including the proper functioning of the visual system, maintenance of cell function and differentiation, epithelial surface integrity, erythrocyte production, reproduction, and normal immune function. Vitamin A deficiency is one of the most common micronutrient deficiencies worldwide and is associated with defects in adaptive immunity. Reports from epidemiological studies, clinical trials and experimental studies have clearly demonstrated that vitamin A plays a central role in immunity and that its deficiency is the cause of broad immune alterations including decreased humoral and cellular responses, inadequate immune regulation, weak response to vaccines and poor lymphoid organ development. In this review, we will examine the role of vitamin A in immunity and focus on several aspects of T cell biology such as T helper cell differentiation, function and homing, as well as lymphoid organ development. Further, we will provide an overview of the effects of vitamin A deficiency in the adaptive immune responses and how retinoic acid, through its effect on T cells can fine-tune the balance between tolerance and immunity.http://www.mdpi.com/2072-6643/8/6/34

    Hydraulic conductivity and swelling pressure of GCLs using polymer treated clays to high concentration CaCl(2) solutions

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    A Geosynthetic Clay Liner (GCL) is a frequently used h ydraulic barrier system designed to impede the flow of contaminated leachate into the environment. The main objective of this barrier system is to maintain a low hydraulic conductivity that is determined by the bentonite fraction. In this study, calcium bentonite, natural sodium bentonites, and sodium activated bentonite were treated with the HYPER clay technique. This involves the adsorption of an anionic polymer, Sodium CarboxyMethylCellulose (Na-CMC) onto the surface of the clay material. The purpose of this research was to show the beneficial effect of the HYPER clay treatment on the swelling and hydraulic performance, while the bentonite is permeated with high concentration CaCl2 solutions. The test results showed that swelling and hydraulic performance increased with Na-CMC treatment, regardless of the type of bentonite that was used. Additionally, a powdered Na CMC configuration provided higher swelling and hydraulic performance compared to a granular configuration

    Preliminary test on modified clays for seawater resistant drilling fluids

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    The quality of a drilling fluid declines in salt water conditions. An engineered clay (HYPER clay) was developed for geosynthetic clay liners with enhanced resistance to aggressive conditions. This study investigates the potential of this superior clay for drilling fluids applied in salt water conditions. A sodium bentonite was treated with a carboxymethyl cellulose (CMC) polymer following the HYPER clay process method. Preliminary tests were performed to investigate suitability of HYPER clay for seawater resistant drilling fluids. Fluid performance was characterized by its thixotropic behavior, rheological properties (gel strength, yield point and viscosity), swell and bleeding behavior. Drilling fluid performance was analyzed at various polymer dosages and electrolyte concentrations. Polymer treatment improved the gel strength and swelling ability of the fluid, especially in electrolyte solutions. Moreover, filter press tests (API 13B-1, 76% seawater) showed that filtrate loss decreased due to polymer treatment

    Isocausal spacetimes may have different causal boundaries

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    We construct an example which shows that two isocausal spacetimes, in the sense introduced by Garc\'ia-Parrado and Senovilla, may have c-boundaries which are not equal (more precisely, not equivalent, as no bijection between the completions can preserve all the binary relations induced by causality). This example also suggests that isocausality can be useful for the understanding and computation of the c-boundary.Comment: Minor modifications, including the title, which matches now with the published version. 12 pages, 3 figure

    Dusty Starbursts and the Growth of Cosmic Structure

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    Dusty starbursts were more numerous around z~1 than today and appear to be responsible for the majority of cosmic star formation over the Hubble time. We suggest that they represent a common phase within galaxies in general which is triggered by the growth of cosmic structure. We discuss the origin of the luminosity of luminous infrared galaxies at z~1. Are these galaxies dominated by star formation or nuclear activity ? What is triggering their strong activity ? Is it triggered by external interactions or did it happen naturally within isolated galaxies ? We present HST-ACS high resolution optical images of luminous infrared galaxies at z~0.7 showing the evolution of the morphology of these galaxies as a function of infrared luminosity, or star formation rate, and discuss the effect of the environment on their activity.Comment: 4 pages, 2 figures, to appear in Proceeding of the "Multi-Wavelength Cosmology" Conference held in Mykonos, Greece, June 2003, ed.M. Plionis (Kluwer
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