Focus Session: Recent Developments in Density Functional Theory I

Presentations

• Density-functional theory: time to move up?

  COFFEE_KLATCH · Invited

  March 20, 2013, 2:30 PM – March 20, 2013, 3:06 PM

  Authors

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials, \'Ecole Polytechnique F\'ed\'erale de Lausanne

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• Self-Consistent Density Functional Including Long-Range van der Waals Interactions

  ORAL

  March 20, 2013, 3:06 PM – March 20, 2013, 3:18 PM

  Authors

  • Nicola Ferri

    • Fritz-Haber-Institut der MPG, Berlin, Germany and Princeton University, USA

  • Robert A. DiStasio Jr.

    • Fritz-Haber-Institut der MPG, Berlin, Germany and Princeton University, USA

  • Roberto Car

    • Fritz-Haber-Institut der MPG, Berlin, Germany and Princeton University, USA

  • Matthias Scheffler

    • Fritz-Haber-Institut der MPG, Berlin, Germany and Princeton University, USA

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG, Berlin, Germany and Princeton University, USA

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• Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions

  ORAL

  March 20, 2013, 3:18 PM – March 20, 2013, 3:30 PM

  Authors

  • Vivekanand Gobre

    • Fritz-Haber-Institut der MPG

  • Robert A. Distasio, Jr.

    • Princeton University, USA

  • Roberto Car

    • Department of Chemistry, Princeton University, Princeton, NJ 08544, USA
    • Princeton University, USA
    • Chemistry Department, Princeton University, Princeton NJ08544
    • Princeton University

  • Matthias Scheffler

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin
    • Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin-Dahlem 14195, Germany
    • Fritz-Haber-Institut der MPG
    • Fritz-Haber-Institut der MPG, Berlin, Germany

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG
    • Fritz-Haber-Institut der MPG, Berlin, Germany

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• Range-separated approach to the RPA correlation applied to van der Waals bond and to diffusion of defects

  ORAL

  March 20, 2013, 3:30 PM – March 20, 2013, 3:42 PM

  Authors

  • Fabien Bruneval

    • CEA

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• Performance of Common Density Functional Methods for the N-Body Interaction Energies of Water Clusters

  ORAL

  March 20, 2013, 3:42 PM – March 20, 2013, 3:54 PM

  Authors

  • Kenneth Jordan

    • Department of Chemistry, University of Pittsburgh
    • University of Pittsburgh

  • Fangfang Wang

    • University of Pittsburgh

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• Chemi- and Physisorption Together from a Semilocal Density Functional: Graphene on Ni (111)

  ORAL

  March 20, 2013, 3:54 PM – March 20, 2013, 4:06 PM

  Authors

  • Jianwei Sun

    • Tulane University

  • Bing Xiao

    • Tulane University

  • Adrienn Ruzsinszky

    • Tulane University

  • John Perdew

    • Tulane University

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• A generalized gradient approximation for the Coulomb energy

  ORAL

  March 20, 2013, 4:06 PM – March 20, 2013, 4:18 PM

  Authors

  • Alberto Vela

    • Cinvestav
    • Department of Chemistry, Cinvestav

  • Jorge Luis Rosas-Trigueros

    • Department of Chemistry, Cinvestav

  • S.B. Trickey

    • Univ. Florida
    • Department of Physics \& Quantum Theory Project, Univ. of Florida
    • University of Florida
    • QTP, Depts. of Physics and Chemistry, University of Florida
    • Physics and QTP, Univ. Florida

  • Jos\'e L. Gazquez

    • Universidad Autonoma Metropolitana-Iztapalapa
    • Department of Chemistry, UAM-Iztapalapa

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• Analysis of the large reduced density gradient limit for the exchange energy

  ORAL

  March 20, 2013, 4:18 PM – March 20, 2013, 4:30 PM

  Authors

  • Jos\'e L. Gazquez

    • Universidad Autonoma Metropolitana-Iztapalapa
    • Department of Chemistry, UAM-Iztapalapa

  • Jorge M. del Campo

    • Universidad Nacional Autonoma de Mexico

  • Juan Pacheco-Kato

    • Universidad de Guanajuato

  • S.B. Trickey

    • Univ. Florida
    • Department of Physics \& Quantum Theory Project, Univ. of Florida
    • University of Florida
    • QTP, Depts. of Physics and Chemistry, University of Florida
    • Physics and QTP, Univ. Florida

  • Alberto Vela

    • Cinvestav
    • Department of Chemistry, Cinvestav

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• Laplacian-based generalized gradient approximations for the exchange energy

  ORAL

  March 20, 2013, 4:30 PM – March 20, 2013, 4:42 PM

  Authors

  • A.C. Cancio

    • Ball State University

  • Chris E. Wagner

    • University of Florida

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• An Exchange Energy Functional with a Derivative Discontinuity

  ORAL

  March 20, 2013, 4:42 PM – March 20, 2013, 4:54 PM

  Authors

  • Rickard Armiento

    • Linkoping University

  • Stephan Kuemmel

    • Universitat Bayreuth

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• A Kinetic Energy Functional From the Airy Gas Model

  ORAL

  March 20, 2013, 4:54 PM – March 20, 2013, 5:06 PM

  Authors

  • Alexander Lindmaa

    • Linkoping University

  • Ann Mattsson

    • Sandia National Laboratories, Albuquerque, NM 87185, USA
    • Sandia National Laboratories

  • Rickard Armiento

    • Linkoping University

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• Constraint-based, Non-empirical Parameterization of Generalized Gradient Approximation Kinetic Energy Functionals

  ORAL

  March 20, 2013, 5:06 PM – March 20, 2013, 5:18 PM

  Authors

  • Debajit Chakraborty

    • Department of Physics \& Quantum Theory Project, Univ. of Florida

  • S.B. Trickey

    • Univ. Florida
    • Department of Physics \& Quantum Theory Project, Univ. of Florida
    • University of Florida
    • QTP, Depts. of Physics and Chemistry, University of Florida
    • Physics and QTP, Univ. Florida

  • Valentin Karasiev

    • Department of Physics \& Quantum Theory Project, Univ. of Florida
    • Physics and QTP, Univ. Florida

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• Revised Thomas-Fermi Functional for Singular Potentials

  ORAL

  March 20, 2013, 5:18 PM – March 20, 2013, 5:30 PM

  Authors

  • James Dufty

    • University of Florida
    • Univ. Florida

  • S.B. Trickey

    • Univ. Florida
    • Department of Physics \& Quantum Theory Project, Univ. of Florida
    • University of Florida
    • QTP, Depts. of Physics and Chemistry, University of Florida
    • Physics and QTP, Univ. Florida

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