High Performance Computing in Science and Engineering '10: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2010

High Performance Computing in Science and Engineering '10: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2010

Wolfgang E. Nagel, Dietmar B. Kröner, Michael M. Resch

Language: English

Pages: 619

ISBN: 2:00038531

Format: PDF / Kindle (mobi) / ePub

<body><p class="MsoBodyText"><span lang="EN-GB">This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2010. The reports cover all fields of computational science and engineerin<span>g,</span> ranging from CFD <span>to</span> computational physics and chemistry to computer science<span>,</span> with a special emphasis on industrially relevant applications. Presenting results for both vecto<span>r s</span>ystems and micr<span>op</span>rocesso<span>r-b</span>ased systems<span>,</span> the book <span>makes it possible</span> to compare <span>the</span> performance levels and usability of various architectures. As HLRS operates the largest NEC SX-8 vector system in the world<span>,</span> this book gives an excellent insight into the potential of vector systems<span>, covering</span> the main methods in high performance computing. Its outstanding results in achieving <span>the</span> highest performance for production codes are of particular interest for both scientist<span>s</span> and engineer<span>s</span>. The book <span>includes</span> a wealth of col<span>or</span> illustrations and table<span>s</span></span><span lang="EN-GB">.</span>




















calculations to the case of non-degenerate quark masses. These calculations are done on coarse Nt = 4 lattices. Finally, we present first results for the Nf = 3 QCD phase diagram at zero and finite density on Nt = 6 lattices, corresponding to a lattice spacing of a ∼ 0.2 fm. 1 Introduction The fundamental theory describing the strong interactions is Quantum Chromodynamics (QCD) with two light quark flavours, the u− and d−quarks, and a heavier s−quark. Based on the fact that the interaction weakens

Electrostatic effects may also strongly influence the molecule-molecule interaction and lead to chiral recognition effects [37]. Organic-Metal Interface: Adsorption of Cysteine on Au(110) 125 In order to analyze the total charge transfer, in a first step we laterally integrate over Δρ(x), i.e., we calculate the total charge-difference in a plane of thickness dz at given height z z+dz d3 xΔρ(x). ΔQ(z, dz) = (3) z In a second step we determine the total charge transfer into the Au(110)

with N at top site implies considerable changes in the electronic DOS. This is analyzed by means of the site projected density of states for free and adsorbed molecule as well as the Au slab, shown in Fig. 10. In the gas phase the glycine HOMO peak appears at −1 eV (see Fig. 10b). This peak is not present in the glycine-projected DOS of the adsorbed system. The projection onto the amino group nitrogen (Fig. 10c) reveals that the glycine HOMO is mainly localized at N in the gas phase. The

Hubbard-like models on the honeycomb lattice at, or near half-filling. Given these developments, it is thus important to explore the ground state properties in the intermediate coupling regime of the original lattice model, in particular, given the absence of a sign-problem when applying unbiased large-scale quantum Monte Carlo (QMC) simulations in the half-filled case. 3 Model and Method Before presenting our results from such an unbiased approach to the physics of interacting electrons on the

asymmetry in the ring clearly destroys the effect, in a manner similar to the effect of a magnetic field on the standard Kondo-effect. In addition we have shown that due to interaction effects 178 A. Bransch¨ adel, P. Schmitteckert new conductance peaks can appear which are based on a population blocking mechanism and which are not related to Kondo physics and it will be intresting to see how these interaction effects could be reflected in an exact density functional theory approach [35].

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