Density Functional Methods: Applications

Presentations

• System-averaged exchange-correlation holes and self interaction in second-row atoms

  ORAL

  March 19, 2009, 2:30 PM – March 19, 2009, 2:42 PM

  Authors

  • Antonio C. Cancio

    • Ball State University

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• Constraint-based, Single-point Approximate Kinetic Energy Functionals

  ORAL

  March 19, 2009, 2:42 PM – March 19, 2009, 2:54 PM

  Authors

  • Samuel Trickey

    • QTP, Univ. Florida
    • QTP, University of Florida
    • University of Florida

  • Frank E. Harris

    • Physics, University of Utah

  • V. V. Karasiev

    • Instituto Venezolano de Investigaciones Cientificas

  • R. S. Jones

    • Loyola College of Maryland

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• Functional minimization scheme for first-principles electronic structure calculations with bi-orthogonal interpolating wavelets

  ORAL

  March 19, 2009, 2:54 PM – March 19, 2009, 3:06 PM

  Authors

  • William Garber

    • Brookhaven National Laboratory

  • Wei Ku

    • Brookhaven National Laboratory
    • Brookhaven National Laboratory and SUNY Stony Brook University

  • James Davenport

    • Brookhaven National Laboratory
    • Computational Science Center, Brookhaven National Laboratory
    • Computational Science Center, Brookhaven National Laboratory, Upton

  • Dmitri Volja

    • Brookhaven National Laboratory

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• Quenched Lieb-Oxford Satisfaction and Improved Performance for PBE-type Functionals

  ORAL

  March 19, 2009, 3:06 PM – March 19, 2009, 3:18 PM

  Authors

  • Samuel Trickey

    • QTP, Univ. Florida
    • QTP, University of Florida
    • University of Florida

  • V. Medel

    • Cinvestav, Mexico City

  • A. Vela

    • Cinvestav, Mexico City

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• On the performance of Thomas-Fermi in periodic two-dimensional systems

  ORAL

  March 19, 2009, 3:18 PM – March 19, 2009, 3:30 PM

  Authors

  • Lazaro Calderin

    • Department of Physics, Queen's University, Kingston K7L 3N6, Ontario, Canada

  • Malcolm J. Stott

    • Department of Physics, Queen's University, Kingston K7L 3N6, Ontario, Canada

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• Effect of disorder on the electronic properties of strongly correlated systems within the dynamical cluster approximation

  ORAL

  March 19, 2009, 3:30 PM – March 19, 2009, 3:42 PM

  Authors

  • Unjong Yu

    • Department of Physics and Astronomy, Louisiana State University

  • Majid Nili

    • Department of Physics and Astronomy, Louisiana State University

  • Juana Moreno

    • Department of Physics and Astronomy, Louisiana State University

  • Mark Jarrell

    • Department of Physics and Astronomy, Louisiana State University
    • Louisiana State University
    • University of Cincinnati

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• Basic Variables in Density Functional Theory in the Presence of a Magnetic Field

  ORAL

  March 19, 2009, 3:42 PM – March 19, 2009, 3:54 PM

  Authors

  • Viraht Sahni

    • The Graduate Center CUNY

  • Xiaoyin Pan

    • Ningbo University

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• Projector Augmented Wave database with automatic parameter optimization

  ORAL

  March 19, 2009, 3:54 PM – March 19, 2009, 4:06 PM

  Authors

  • R.J. Snow

    • University of California Davis

  • A.F. Wright

    • Sandia National Laboratory

  • C.Y. Fong

    • University of California Davis

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• A Projector Augmented Wave Formulation of the Optimized Effective Potential Formalism

  ORAL

  March 19, 2009, 4:06 PM – March 19, 2009, 4:18 PM

  Authors

  • Xiao Xu

    • Wake Forest University

  • N.A.W. Holzwarth

    • Wake Forest University

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• Density functional study of CO adsorption on d-metal surface using TPSS functional

  ORAL

  March 19, 2009, 4:18 PM – March 19, 2009, 4:30 PM

  Authors

  • Jianwei Sun

    • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

  • John P. Perdew

    • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118
    • Physics, Tulane U.

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• Fully numerical all-electron solutions of the optimized effective potential equation for diatomic molecules

  ORAL

  March 19, 2009, 4:30 PM – March 19, 2009, 4:42 PM

  Authors

  • Adi Makmal

    • Weizmann Institute of Science, Israel

  • Stephan Kummel

    • University of Bayreuth, Germany

  • Leeor Kronik

    • Weizmann Institute of Science, Israel

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• Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

  ORAL

  March 19, 2009, 4:42 PM – March 19, 2009, 4:54 PM

  Authors

  • David Garc\'Ia-Aldea

    • Dept. Fisica Fundamental. UNED

  • J.E. Alvarellos

    • Dept. Fisica Fundamental. UNED

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• Non-local exchange-correlation term implemented into the density functional theory

  ORAL

  March 19, 2009, 4:54 PM – March 19, 2009, 5:06 PM

  Authors

  • Youky Ono

    • Center for Frontier Science, Chiba university

  • Koichi Kusakabe

    • Graduate School of Engineering Science, Osaka University
    • Graduate School of Engineering Science, Osaka university

  • Takashi Nakayama

    • Faculty of Science, Chiba University

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• A series expansion of the Coulomb operator for optimization scheme of the multi-reference density functional theory

  ORAL

  March 19, 2009, 5:06 PM – March 19, 2009, 5:18 PM

  Authors

  • Koichi Kusakabe

    • Graduate School of Engineering Science, Osaka University
    • Graduate School of Engineering Science, Osaka university

  • Isao Maruyama

    • Graduate School of Engineering Science, Osaka University
    • Osaka university

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