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3rd EGEE User Forum

11–14 Feb 2008
<a href="http://www.polydome.org">Le Polydôme</a>, Clermont-Ferrand, FRANCE
Europe/Zurich timezone

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Session

Computational Chemistry & Material Science

CC
11 Feb 2008, 16:00
<a href="http://www.polydome.org">Le Polydôme</a>, Clermont-Ferrand, FRANCE

<a href="http://www.polydome.org">Le Polydôme</a>, Clermont-Ferrand, FRANCE

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  1. 58. Supporting Statistical Semiconductor Device Analysis using EGEE and OMII-UK Middleware
    Mr Dave Reid (University of Glasgow)
    11/02/2008, 16:00
    Scientific Results Obtained Using Grid Technology
    Oral
    The only method by which variability in nano-CMOS transistor characteristics (and thus the variability and yield of the circuits making use of them) can be predicted, understood and designed around is through large scale numerical simulation. To capture in detail the statistical parameter distributions in real device architectures requires vast computational resources generating extensive...
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  2. 63. EXPLOITING GRID FOR CONDENSED MATTER APPLICATIONS: QUANTUM DOTS AND BUILDING CLUSTERS ATOM-BY-ATOM
    Mr Bhalchandra Pujari (Pune University)
    11/02/2008, 16:20
    Scientific Results Obtained Using Grid Technology
    Oral
    QUANTUM DOTS: A fully self consistent real space DFT approach has been implemented. We calculate the ground state charge and spin density, magnetic state, eigenvalue spectrum and investigate effects of impurity over a wide range of sizes of quantum dots (50-300 nm with 2-20 electrons). The results reveal Wigner localized state (Wigner molecule). The impurity induces the novel magnetic states...
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  3. 123. SALUTE: New results for the inhomogenious case
    Dr Aneta Karaivanova (IPP-BAS)
    11/02/2008, 16:40
    Scientific Results Obtained Using Grid Technology
    Oral
    SALUTE integrates a set of advanced Monte Carlo and quasi-Monte Carlo algorithms developed by the application team. In our recent work we studied the inhomogeneous case in the presence of electric field. We obtained new results for the distribution density, energy distribution and Wigner function, which give insight into the quantum effects that occur in this case. The understanding of the...
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  4. 158. The study of Cytochrome C oxidase on EGEE Grid
    Dr Osvaldo Gervasi (Dept. of Mathematics and Computer Science, University of Perugia)
    11/02/2008, 17:00
    Scientific Results Obtained Using Grid Technology
    Oral
    The current project involves Molecular Dynamics calculations on cytochrome c oxidase. CcO is the terminal enzyme of respiratory chains found in the inner mitochondrial membranes or in many bacteria and the last acceptor of electrons from oxidizing processes involving nutrient molecules. The biophysical interest of this project stems on long standing problems which concern the assignment...
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