Electronic Structure II

Presentations

• Analytic structure of Bloch functions for linear molecular chains

  ORAL

  March 15, 2006, 11:15 AM – March 15, 2006, 11:27 AM

  Authors

  • Emil Prodan

    • PRISM, Princeton University

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• First-principles calculation of Hubbard parameter: Constrained local density functional approach with Maximally localized Wannier function

  ORAL

  March 15, 2006, 11:27 AM – March 15, 2006, 11:39 AM

  Authors

  • Kazuma Nakamura

    • Department of Physics, University of Tokyo, Japan

  • Ryotaro Arita

    • Department of Physics, University of Tokyo, Japan

  • Yoshihide Yoshimoto

    • Institute for Solid State Physics, University of Tokyo, Japan

  • Shinji Tsuneyuki

    • Department of Physics, University of Tokyo, Japan

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• Electronic structure of Cu$_{2-x}$S and related compounds

  ORAL

  March 15, 2006, 11:39 AM – March 15, 2006, 11:51 AM

  Authors

  • Pavel Lukashev

  • Walter R. L. Lambrecht

    • Case Western Reserve Univ.

  • Takao Kotani

  • Mark van Schilfgaarde

    • Arizona State Univ.

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• The Applicability of Different Quantum Mechanical Methods to Transition Metal Oxides

  ORAL

  March 15, 2006, 11:51 AM – March 15, 2006, 12:03 PM

  Authors

  • Orkid Coskuner

  • Emily Jarvis

  • Thomas Allison

  • C. Gonzalez

    • National Institute of Standards and Technology, NIST Center for Theoretical and Computational Nanosciences
    • NIST
    • NIST Center for Theoretical and Computational Nanosciences, Gaithersburg,MD

  • Anne Chaka

    • National Institute of Standards and Technology, Chemical Science and Technology Laboratory
    • National Institute of Standards and Technology, Physical and Chemical Properties, Gaithersburg, MD 20889
    • National Institute of Standards and Technology, Physical and Chemical Properties Division, Computational Chemistry Group

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• Zeroth-moment dielectric sum rule applied to electron damping

  ORAL

  March 15, 2006, 12:03 PM – March 15, 2006, 12:15 PM

  Authors

  • Eric L. Shirley

    • NIST

  • J.A. Soininen

    • U. Helsinki

  • J.J. Rehr

    • U. Washington, Seattle

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• Relativistic real-space multiple scattering calculations of EELS

  ORAL

  March 15, 2006, 12:15 PM – March 15, 2006, 12:27 PM

  Authors

  • K. Jorissen

    • U. Antwerp

  • J.J. Rehr

  • A. Sorini

    • U. of Washington

  • Z.H. Levine

    • NIST

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• Prediction of Born-Oppenheimer Interatomic Forces Using Orbital-Free Density Functional Theory with Approximate Kinetic Energy Functionals

  ORAL

  March 15, 2006, 12:27 PM – March 15, 2006, 12:39 PM

  Authors

  • Samuel Trickey

    • University of Florida
    • Quantum Theory Project and Department of Physics, University of Florida, Gainesville, FL 32611
    • QTP, University of Florida

  • V.V. Karasiev

  • Frank E. Harris

    • Quantum Theory Project, U. of Florida and Dept. of Physics, U. of Utah
    • Quantum Theory Project and Dept. of Physics, U. of Florida
    • Quantum Theory Project and Department of Physics, U. of Florida

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• Fitting of Molecular Densities by Compact, Atom-Centered Expansion

  ORAL

  March 15, 2006, 12:39 PM – March 15, 2006, 12:51 PM

  Authors

  • V.V. Karasiev

  • Samuel Trickey

    • University of Florida
    • Quantum Theory Project and Department of Physics, University of Florida, Gainesville, FL 32611
    • QTP, University of Florida

  • Frank E. Harris

    • Quantum Theory Project, U. of Florida and Dept. of Physics, U. of Utah
    • Quantum Theory Project and Dept. of Physics, U. of Florida
    • Quantum Theory Project and Department of Physics, U. of Florida

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• Magnetic Field Effects upon Exchange-Correlation in the Hooke's Atom

  ORAL

  March 15, 2006, 12:51 PM – March 15, 2006, 1:03 PM

  Authors

  • Wuming Zhu

  • Samuel Trickey

    • University of Florida
    • Quantum Theory Project and Department of Physics, University of Florida, Gainesville, FL 32611
    • QTP, University of Florida

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• The problems in the density functional theory with the total spin and space symmetry and the invariant properties of the electron density.

  ORAL

  March 15, 2006, 1:03 PM – March 15, 2006, 1:15 PM

  Authors

  • I.G. Kaplan

    • Instituto de Investigaciones en Materiales, UNAM, Apdo. Postal 70-360, 04510 M\'{e}xico D.F. M\'{e}xico

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• Dehydrogenation in catalyst activated MgH$_{2}$

  ORAL

  March 15, 2006, 1:15 PM – March 15, 2006, 1:27 PM

  Authors

  • Sa Li

  • Puru Jena

  • Rajeev Ahuja

    • Virginia Commonwealth University

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• A method for biased surface electronic structure: a planewave non-repeated slab approach

  ORAL

  March 15, 2006, 1:27 PM – March 15, 2006, 1:39 PM

  Authors

  • Minoru Otani

  • Osamu Sugino

    • Institute for Solid State Physics, Tokyo University
    • Institute for Solid State Physics, University of Tokyo, and also CREST, Japan Science and Technology Agency

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• Many-Body Electronic Structure of Curium metal

  ORAL

  March 15, 2006, 1:39 PM – March 15, 2006, 1:51 PM

  Authors

  • Antonina Toropova

    • Center for Materials Theory, Department of Physics and Astronomy, Rutgers University

  • Kristjan Haule

    • Center for Materials Theory, Department of Physics and Astronomy, Rutgers University

  • Gabriel Kotliar

    • Rutgers University
    • University of Rutgers, NJ
    • Center for Materials Theory, Department of Physics and Astronomy, Rutgers University

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