Theory and Modeling

Presentations

• Density of States of Weakly Disordered Two-Dimensional Frenkel Excitons

  ORAL

  March 24, 2005, 11:30 AM – March 24, 2005, 11:42 AM

  Authors

  • Nouredine Zettili

    • Jacksonville State University

  • A. Boukahil

    • Physics Department, University of Wisconsin-Whitewater, Whitewater, WI 53190

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• TDDFT approach with Gaussian Augmented Plane Waves

  ORAL

  March 24, 2005, 11:42 AM – March 24, 2005, 11:54 AM

  Authors

  • Thomas Chassai

  • Marcella Iannuzzi

  • Juerg Hutter

    • University of Zurich

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• Parametrization and performance appraisal of the analytic and variational X$\alpha$ method

  ORAL

  March 24, 2005, 11:54 AM – March 24, 2005, 12:06 PM

  Authors

  • Rajendra Zope

    • George Washington University

  • Brett Dunlap

    • Code 6189, US Naval Research Laboratory

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• Density fluctuations in the geometric cluster algorithm

  ORAL

  March 24, 2005, 12:06 PM – March 24, 2005, 12:18 PM

  Authors

  • Jiwen Liu

    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801

  • Nigel B. Wilding

    • Department of Physics, University of Bath, Bath BA2 7AY, U.K.

  • Erik Luijten

    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801

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• Density Functional Perturbation Theory on a real space grid

  ORAL

  March 24, 2005, 12:18 PM – March 24, 2005, 12:30 PM

  Authors

  • Eugene Kadantsev

    • Queen's University

  • M. J. Stott

    • Queen's University
    • Queen's University, Kingston K7L 3N6, Canada

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• Long Range Charge-Transfer Excitations in Time-Dependent Density Functional Theory

  ORAL

  March 24, 2005, 12:30 PM – March 24, 2005, 12:42 PM

  Authors

  • Neepa Maitra

    • Hunter College of the City University of New York

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• 3d R-matrix calculations of electron scattering from extended molecular systems

  ORAL

  March 24, 2005, 12:42 PM – March 24, 2005, 12:54 PM

  Authors

  • Stefano Tonzani

    • JILA- University of Colorado at Boulder, Boulder, CO 80309-0440

  • Chris H. Greene

    • Department of Physics and JILA- University of Colorado at Boulder, Boulder, CO 80309-0440

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• The Transcorrelated Method Combined with the Variational Monte Carlo Calculation: Application to Atoms

  ORAL

  March 24, 2005, 12:54 PM – March 24, 2005, 1:06 PM

  Authors

  • Naoto Umezawa

    • National Institute for Materials Science, Tsukuba, Japan
    • NIMS, Tsukuba

  • Shinji Tsuneyuki

    • Department of Physics, University of Tokyo, Tokyo, Japan

  • Takahisa Ohno

    • National Institute for Materials Science, Tsukuba, Japan
    • NIMS, Tsukuba

  • Kenji Shiraishi

    • Institute of Physics, University fo Tsukuba, Tsukuba, Japan
    • Univ. Tsukuba

  • Toyohiro Chikyow

    • National Institute for Materials Science, Tsukuba, Japan
    • NIMS, Tsukuba

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• Dynamics of the photoisomerization process of {\it trans} - azobenzene: a time-dependent density functional study

  ORAL

  March 24, 2005, 1:06 PM – March 24, 2005, 1:18 PM

  Authors

  • Norihisa Oyama

    • NIMS

  • Yoshitaka Tateyama

    • NIMS

  • Yoshiyuki Miyamoto

    • NEC

  • Takahisa Ohno

    • NIMS

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• Calculation of the dynamics of nonadiabatic transitions with multiple vibrational modes

  ORAL

  March 24, 2005, 1:18 PM – March 24, 2005, 1:30 PM

  Authors

  • Kunio Ishida

    • Corporate research and development center, Toshiba Corporation

  • Keiichiro Nasu

    • Institute of Materials Structure Science, KEK

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• Fast sampling in the slow manifold: The momentum-enhanced hybrid Monte Carlo method

  ORAL

  March 24, 2005, 1:30 PM – March 24, 2005, 1:42 PM

  Authors

  • Ioan Andricioaei

    • University of Michigan

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• Correlated geminal wave function: a resonating valence bond approach for quantum chemistry

  ORAL

  March 24, 2005, 1:42 PM – March 24, 2005, 1:54 PM

  Authors

  • Michele Casula

  • Claudio Attaccalite

  • Sandro Sorella

    • SISSA and INFM, via Beirut 4, 34014 Trieste, Italy
    • INFM-Democritos National Simulation Centre and SISSA, Trieste Italy
    • SISSA and DEMOCRITOS National Simulation Center, Trieste, Italy

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• Molecular vibrations and the rotating Eckart frame of the ArHCl van der Waals complex

  ORAL

  March 24, 2005, 1:54 PM – March 24, 2005, 2:06 PM

  Authors

  • Florence J. Lin

    • University of Southern California

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• Collective diffusion in an ordered adsorbate: kinetic lattice gas model approach

  ORAL

  March 24, 2005, 2:06 PM – March 24, 2005, 2:18 PM

  Authors

  • Zbigniew W. Gortel

    • University of Alberta

  • Magdalena A. Za{\l}uska--Kotur

    • Polish Academy of Sciences

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• First-Principles Hartree-Fock-Roothaan Study of Ground State of Ozone including Many-Body Effects

  ORAL

  March 24, 2005, 2:18 PM – March 24, 2005, 2:30 PM

  Authors

  • Shekhar Gurung

  • M.M. Aryal

  • D.D. Paudyal

  • D.R. Mishra

  • N.B. Maharjan

  • B. Dhakal

    • Central Dept. of Physics, Tribhuvan University, Kathmandu, Nepal

  • R.H. Scheicher

  • Junho Jeong

  • T.P. Das

    • Dept. of Physics, SUNY at Albany, NY

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• Spontaneous Quantum Electrical Dipole Predicted in Triangular Molecules

  ORAL

  Authors

  • Ryan Requist

    • Stony Brook University

  • Philip B. Allen

  • Alexander Abanov

    • Stony Brook University
    • Suny Stony Brook

  • Tunna Baruah

    • Naval Research Laboratory
    • Code 6392, Naval Research Laboratory, Washington DC

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