Density Functional Theory

Presentations

• Long-range excitations in time-dependent density functional theory

  ORAL

  March 14, 2006, 2:30 PM – March 14, 2006, 2:42 PM

  Authors

  • David G. Tempel

  • Neepa T. Maitra

    • Hunter College of CUNY

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• A physical interpretation of the Kohn-Sham energy in time-dependent current-density functional theory

  ORAL

  March 14, 2006, 2:42 PM – March 14, 2006, 2:54 PM

  Authors

  • Roberto D'Agosta

    • Department of Physics, University of California - San Diego

  • Giovanni Vignale

    • Univ. of Missouri-Columbia
    • University of Missouri
    • Department of Physics and Astronomy, University of Missouri - Columbia

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• Memory and exact exchange in time-dependent density-functional theory

  ORAL

  March 14, 2006, 2:54 PM – March 14, 2006, 3:06 PM

  Authors

  • Harshani O. Wijewardane

  • Carsten A. Ullrich

    • Department of Physics and Astronomy, University of Missouri-Columbia

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• The Generating-Coordinate Method in Static and Time-Dependent Density Functional Theory

  ORAL

  March 14, 2006, 3:06 PM – March 14, 2006, 3:18 PM

  Authors

  • Ednilsom Orestes

    • Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo and Department of Physics and Astronomy, University of Missouri-Columbia

  • A. B. F. Da Silva

    • Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo

  • Klaus Capelle

    • Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo

  • Carsten A. Ullrich

    • Department of Physics and Astronomy, University of Missouri-Columbia

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• The quantum defect: the true measure of TDDFT results for atoms

  ORAL

  March 14, 2006, 3:18 PM – March 14, 2006, 3:30 PM

  Authors

  • Meta van Faassen

  • Kieron Burke

    • Rutgers University, Department of Chemistry and Chemical Biology
    • Rutgers University
    • Department of Chemistry and Chemical Biology, Rutgers University
    • Rutgers University, Department of Chemistry

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• Atom-Atom Scattering with TDDFT - Beyond the Born-Oppenheimer Approximation.

  ORAL

  March 14, 2006, 3:30 PM – March 14, 2006, 3:42 PM

  Authors

  • Ryan M. Hatcher

    • Vanderbilt University

  • Alan R. Tackett

  • Matthew J. Beck

  • Sokrates Pantelides

    • Vanderbilt University
    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN
    • Department of Physics and Astronomy, Vanderbilt University

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• Effects of core-valence interaction in the screened-exchange density functional method

  ORAL

  March 14, 2006, 3:42 PM – March 14, 2006, 3:54 PM

  Authors

  • Byounghak Lee

  • Lin-Wang Wang

    • Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
    • Lawrence Berkeley National Laboratory, Berkeley, California 94720
    • Lawrence Berkeley National Lab

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• Non-Uniqueness of Local Effective Potential Energy in Density Functional Theory

  ORAL

  March 14, 2006, 3:54 PM – March 14, 2006, 4:06 PM

  Authors

  • Viraht Sahni

    • The Graduate School, CUNY

  • Xiao-Yin Pan

    • The Graduate School, CUNY

  • Marlina Slamet

    • Sacred Heart University

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• Dynamical exchange-correlation potentials beyond the local density approximation

  ORAL

  March 14, 2006, 4:06 PM – March 14, 2006, 4:18 PM

  Authors

  • Jianmin Tao

  • Giovanni Vignale

    • Univ. of Missouri-Columbia
    • University of Missouri
    • Department of Physics and Astronomy, University of Missouri - Columbia

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• Beyond the LDA in density functional theory: empirical Laplacian-based models for the exchange-correlation energy.

  ORAL

  March 14, 2006, 4:18 PM – March 14, 2006, 4:30 PM

  Authors

  • Antonio C. Cancio

    • Ball State University

  • Mei-Yin Chou

    • Georgia Institute of Technology
    • School of Physics, Georgia Institute of Technology, Atlanta, GA 30332
    • School of Physics, Georgia Institute of Technology
    • Georgia Tech
    • Georgia Institute of Technology, Atlanta, Georgia, USA

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• Local self-interaction correction in LSMS.

  ORAL

  March 14, 2006, 4:30 PM – March 14, 2006, 4:42 PM

  Authors

  • Markus Eisenbach

  • G. M. Stocks

    • ORNL

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• One-to-one Correspondence of the Normalization and Coulomb Hole Sum Rules for Approximate Wave Functions.$^{1}$

  ORAL

  March 14, 2006, 4:42 PM – March 14, 2006, 4:54 PM

  Authors

  • Xiao-Yin Pan

    • The Graduate School, CUNY

  • Viraht Sahni

    • The Graduate School, CUNY

  • Lou Massa

    • The Graduate School, CUNY

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• Wave Function Arbitrariness of Noninteracting Fermion Model in Quantal Density Functional Theory$^{1}$(QDFT)

  ORAL

  March 14, 2006, 4:54 PM – March 14, 2006, 5:06 PM

  Authors

  • Marlina Slamet

    • Sacred Heart University

  • Viraht Sahni

    • The Graduate School, CUNY

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• Rydberg transitions from the local density approximation

  ORAL

  March 14, 2006, 5:06 PM – March 14, 2006, 5:18 PM

  Authors

  • Kieron Burke

    • Rutgers University, Department of Chemistry and Chemical Biology
    • Rutgers University
    • Department of Chemistry and Chemical Biology, Rutgers University
    • Rutgers University, Department of Chemistry

  • Adam Wasserman

    • Harvard University

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• Ions on the verge of ionization

  ORAL

  March 14, 2006, 5:18 PM – March 14, 2006, 5:30 PM

  Authors

  • Vazgen Shekoyan

    • Rutgers University, Department of Physics and Astronomy

  • Kieron Burke

    • Rutgers University, Department of Chemistry and Chemical Biology
    • Rutgers University
    • Department of Chemistry and Chemical Biology, Rutgers University
    • Rutgers University, Department of Chemistry

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