Focus Session: Frontiers in Electronic Structure Theory III

Presentations

• Dielectric Properties of Ice and Liquid Water from First Principle Calculations

  ORAL

  March 13, 2008, 10:15 AM – March 13, 2008, 10:27 AM

  Authors

  • Deyu Lu

    • UC Davis
    • University of California, Davis

  • F. Gygi

    • UC Davis
    • University of California Davis
    • University of California, Davis
    • Dept. of Applied Science, UC Davis

  • Giulia Galli

    • University of California-Davis
    • UC Davis
    • Department of Chemistry, University of California, Davis
    • University of California, Davis
    • Department of Chemistry, University of California, Davis, CA 95616, USA
    • University of California Davis

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• Strong hybridization of Frenkel excitons in Mott insulators: a novel Wannier function perspective*

  ORAL

  March 13, 2008, 10:27 AM – March 13, 2008, 10:39 AM

  Authors

  • Chi-Cheng Lee

    • Brookhaven National Laboratory

  • H. C. Hsueh

    • Department of Physics, Tamkang University,Taiwan
    • Tamkang University

  • Wei Ku

    • Brookhaven National Laboratory
    • Condensed Matter Physics \& Materials Science Department, Brookhaven National Laboratory, NY, USA
    • BNL
    • CMPMSD, Brookhaven National Lab; Physics Department, State University of New York, Stony Brook

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• Propagation of strongly bound Frenkel excitons in LiF: An effective two-particle kinematic approach of super-atom in ab initio Wannier basis

  ORAL

  March 13, 2008, 10:39 AM – March 13, 2008, 10:51 AM

  Authors

  • Chen-Lin Yeh

    • Department of Physics, Tamkang University,Taiwan

  • H. C. Hsueh

    • Department of Physics, Tamkang University,Taiwan
    • Tamkang University

  • Wei Ku

    • Brookhaven National Laboratory
    • Condensed Matter Physics \& Materials Science Department, Brookhaven National Laboratory, NY, USA
    • BNL
    • CMPMSD, Brookhaven National Lab; Physics Department, State University of New York, Stony Brook

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• Ab-initio Total Energy Calculation for Full-potential Multiple Scattering Theory Methods

  ORAL

  March 13, 2008, 10:51 AM – March 13, 2008, 11:03 AM

  Authors

  • Yang Wang

    • Pittsburgh Supercomputer Center
    • Pittsburgh Supercomputing Center, Carnegie Mellon University

  • Aurelian Rusanu

    • Oak Ridge National Laboratory

  • G. M. Stocks

    • Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, USA

  • Don M. Nicholson

    • Computer Science and Mathematics Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • Markus Eisenbach

    • Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, Oak Ridge, TN

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• A quantum chemistry roadmap towards highly accurate adsorption energies at ionic surfaces

  ORAL

  March 13, 2008, 11:03 AM – March 13, 2008, 11:15 AM

  Authors

  • Bo Li

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft

  • Angelos Michaelides

    • London Centre for Nanotechnology, University College London and Fritz-Haber-Institut der Max-Planck-Gesellschaft

  • Matthias Scheffler

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Fritz-Haber-Institut der MPG
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany
    • Fritz-Haber-Institut der MPG, Berlin, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany and UC Santa Barbara, USA

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• Surface energies of semiconductors by the energy density method

  ORAL

  March 13, 2008, 11:15 AM – March 13, 2008, 11:27 AM

  Authors

  • Min Yu

  • Richard M. Martin

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• Electron-phonon interaction using Wannier functions: from single-layer graphene to cuprate superconductors

  COFFEE_KLATCH · Invited

  March 13, 2008, 11:27 AM – March 13, 2008, 12:03 PM

  Authors

  • Feliciano Giustino

    • Department of Physics, University of California at Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • UC Berkeley

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• Ensemble density functional theory, the atom-in-molecule problem, and reactive charge transfer

  ORAL

  March 13, 2008, 12:03 PM – March 13, 2008, 12:15 PM

  Authors

  • Susan Atlas

    • Department of Physics and Astronomy, University of New Mexico

  • Steven Valone

    • Materials Science and Technology Division, Los Alamos National Laboratory

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• Correction of Finite Size Errors in Many-body Electronic Structure Calculations

  ORAL

  March 13, 2008, 12:15 PM – March 13, 2008, 12:27 PM

  Authors

  • Hendra Kwee

    • College of William and Mary

  • Shiwei Zhang

    • College of William and Mary

  • Henry Krakauer

    • College of William and Mary

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• Embedding quantum-mechanics in an interatomic potential simulation using local energies

  ORAL

  March 13, 2008, 12:27 PM – March 13, 2008, 12:39 PM

  Authors

  • Noam Bernstein

    • Naval Research Laboratory

  • Gabor Csanyi

    • University of Cambridge

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• The search for minimum-energy atomic configurations on a lattice: Lamarckian twist on Darwinian Evolution

  ORAL

  March 13, 2008, 12:39 PM – March 13, 2008, 12:51 PM

  Authors

  • Mayeul d'Avezac

    • NREL, Golden CO 80401
    • National Renewable Energy Lab

  • Alex Zunger

    • National Renewable Energy Laboratory
    • National Renewable Energy Laboratory, Golden, CO
    • National Renewable Energy Lab

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• Using genetic algorithms to find from first-principles the minimum-energy crystal structure starting from random cell vectors and random atomic positions.

  ORAL

  March 13, 2008, 12:51 PM – March 13, 2008, 1:03 PM

  Authors

  • G. Trimarchi

    • NREL, Golden CO 80401

  • Mayeul d'Avezac

    • NREL, Golden CO 80401
    • National Renewable Energy Lab

  • Alex Zunger

    • National Renewable Energy Lab
    • NREL, Golden CO 80401
    • National Renewable Energy Laboratory
    • National Renewable Energy Laboratory, 1617 Cole Blvd., Golden, Colorado 80401

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• From grand-canonical density functional theory towards rational compound design

  ORAL

  March 13, 2008, 1:03 PM – March 13, 2008, 1:15 PM

  Authors

  • O. Anatole von Lilienfeld

    • Sandia National Laboratories
    • Sandia National Laboratories, Albuquerque, NM

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