Theoretical Methods and Algorithms

Presentations

• Quantum Entanglement and Electron Correlation in Molecular Systems

  ORAL

  March 8, 2007, 12:30 PM – March 8, 2007, 12:42 PM

  Authors

  • Hefeng Wang

  • Sabre Kais

    • Purdue University
    • Department of Chemistry, Purdue University, West Lafayette, IN, 47906

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• Infinite, periodic systems in external fields -- an efficient, theoretical method

  ORAL

  March 8, 2007, 12:42 PM – March 8, 2007, 12:54 PM

  Authors

  • Michael Springborg

    • University of Saarland, Germany

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• Quantum master equation in phase space: Application to the Brownian motion in a periodic potential

  ORAL

  March 8, 2007, 12:54 PM – March 8, 2007, 1:06 PM

  Authors

  • William Coffey

    • Dept. Electronic and Electrical Engineering, Trinity College, Dublin 2, Ireland

  • Yuri Kalmykov

    • MEPS, Universit\'e de Perpignan, 52 Av. Paul Alduy, 66860 Perpignan Cedex, France

  • Sergey Titov

    • Inst. Radio Engineering and Electronics of the Russian Academy of Sciences, Vvedenskii Square 1, Fryazino, Moscow Region, 141190, Russia

  • Bernard Mulligan

    • Dept. Electronic and Electrical Engineering, Trinity College, Dublin 2, Ireland

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• Scrutinizing concepts in chemical kinetics: Sensitivity analysis and mean-field approximation

  ORAL

  March 8, 2007, 1:06 PM – March 8, 2007, 1:18 PM

  Authors

  • Hakim Meskine

    • Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin

  • Karsten Reuter

    • Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin

  • M. Scheffler

    • Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
    • Fritz-Haber-Institut der MPG, D-14195 Berlin, Germany
    • Fritz-Haber Institut der MPG
    • Fritz-Haber-Institute, Berlin, Germany

  • Horia Metiu

    • University of California at Santa Barbara, Santa Barbara CA 93106

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• A new mixed quantum/semiclassical propagation methodology

  ORAL

  March 8, 2007, 1:18 PM – March 8, 2007, 1:30 PM

  Authors

  • Steven Schwartz

    • Albert Einstein College of Medicine

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• Improved Polarizabilities and Dissociation in DFT: Vignale-Kohn Revisited

  ORAL

  March 8, 2007, 1:30 PM – March 8, 2007, 1:42 PM

  Authors

  • Neepa Maitra

    • Hunter College and the City University of New York, New York

  • Meta van Faassen

    • Rutgers University, Piscataway, NJ
    • Dept Chemistry \& Chem Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854

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• What decides if a smarter army can win a battle?

  ORAL

  March 8, 2007, 1:42 PM – March 8, 2007, 1:54 PM

  Authors

  • Linda Shanahan

    • State Univ of New York at Buffalo

  • Surajit Sen

    • State University of New York at Buffalo
    • Department of Physics, State University of New York at Buffalo

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• Foundations for Cooperating with Control Noise in the Manipulation of Quantum Dynamics

  ORAL

  March 8, 2007, 1:54 PM – March 8, 2007, 2:06 PM

  Authors

  • Feng Shuang

    • Department of Chemistry, Princeton University

  • Herschel Rabitz

    • Department of Chemistry, Princeton University
    • University of Princeton

  • Mark Dykman

    • Department of Physics and Astronomy, Michigan State University
    • Michigan State University

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• Enthalpy of molecular solids beyond the harmonic approximation: application to hydrogen storage

  ORAL

  March 8, 2007, 2:06 PM – March 8, 2007, 2:18 PM

  Authors

  • Nikolai Zarkevich

  • Duane Johnson

    • Department of Materials Science and Engineering and the Frederick Seitz Materials Research Laboratory, University of Illinois at Urbana-Champaign
    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, 1304 W. Green St. Urbana, IL 68101.
    • University of Illinois at Urbana-Champaign
    • Materials Science \& Engineering, UIUC

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• Realistic simulations of low temperature Cu(100) growth: extending time and length scales by parallel temperature-accelerated dynamics

  ORAL

  March 8, 2007, 2:18 PM – March 8, 2007, 2:30 PM

  Authors

  • Y. Shim

    • University of Toledo

  • J.G. Amar

    • University of Toledo

  • A.F. Voter

    • Los Alamos National Laboratory

  • B.P. Uberuaga

    • Los Alamos National Laboratory

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• Electrostatics in Periodic-boundary Conditions and Real-space Corrections

  ORAL

  March 8, 2007, 2:30 PM – March 8, 2007, 2:42 PM

  Authors

  • Ismaila Dabo

    • Massachusetts Institute of Technology

  • Nicola Marzari

    • Massachusetts Institute of Technology
    • MIT
    • Department of Materials Science and Engineering, MIT
    • DMSE, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, MIT, Cambridge, MA, USA
    • DMSE-MIT

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• Quantum instanton evaluation of the kinetic isotope effects

  ORAL

  March 8, 2007, 2:42 PM – March 8, 2007, 2:54 PM

  Authors

  • Jiri Vanicek

    • Institute for Advanced Study, Princeton

  • William Miller

    • Department of Chemistry, University of California, Berkeley
    • Dept. of Chemistry, U. C. Berkeley

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• ABSTRACT WITHDRAWN

  March 8, 2007, 2:54 PM – March 8, 2007, 3:06 PM

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• Novel mechanism of dissipation in synthetic rotary motors

  ORAL

  March 8, 2007, 3:06 PM – March 8, 2007, 3:18 PM

  Authors

  • Corina Barbu

    • The Pennsylvania State University

  • Vincent H. Crespi

    • The Penn State University
    • The Pennsylvania State University
    • Department of Physics, Pennsylvania State University
    • Penn State University
    • Department of Physics, Penn State University

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