Density Functional Theory: Methods

Presentations

• Improvement of C$_{60}$'s calculated electron-phonon coupling using hybrid functional

  ORAL

  March 17, 2009, 2:30 PM – March 17, 2009, 2:42 PM

  Authors

  • Jonathan Laflamme Janssen

    • D\'epartement de physique and Regroupement qu\'eb\'ecois sur les mat\'eriaux de pointe (RQMP), Universit\'e de Montr\'eal, Canada

  • Michel C\^ot\'e

    • Departement de physique et Regroupement quebecois sur les materiaux de pointe (RQMP), Universite de Montreal, Canada
    • D\'epartement de physique and Regroupement qu\'eb\'ecois sur les mat\'eriaux de pointe (RQMP), Universit\'e de Montr\'eal, Canada

  • Steven G. Louie

    • The department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • UC Berkeley, Lawrence Berkeley National Labratory
    • University of California Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • Department of Physics, University of California, Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab

  • Marvin L. Cohen

    • The department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • UC Berkeley, Lawrence Berkeley National Labratory
    • University of California Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory
    • Physics Dept, UC Berkeley
    • University of California, Berkeley and MSD, Lawrence Berkeley National Laboratory

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• Complex band structure of a metallic nanowire under plane-wave nonlocal pseudopotential Hamiltonian and non equilibrium quantum transport calculations

  ORAL

  March 17, 2009, 2:42 PM – March 17, 2009, 2:54 PM

  Authors

  • Maia G. Vergniory

    • Lawrence Berkeley National Laboratory

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory

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• Towards switchable carbon nanotube interconnects

  ORAL

  March 17, 2009, 2:54 PM – March 17, 2009, 3:06 PM

  Authors

  • Nicolas Poilvert

    • Massachusetts Institute of Technology

  • Nicola Marzari

    • DMSE, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, MIT
    • MIT
    • M.I.T.
    • Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

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• Hybrid Density Functional Studies of $\delta $-Pu

  ORAL

  March 17, 2009, 3:06 PM – March 17, 2009, 3:18 PM

  Authors

  • Raymond Atta-Fynn

    • University of Texas, Arlington
    • Department of Physics, University of Texas at Arlington
    • Department of Physics, The University of Texas at Arlington

  • Asok K. Ray

    • UTA
    • The University of Texas at Arlington
    • University of Texas at Arlington, TX 76019
    • Department of Physics, University of Texas at Arlington
    • Department of Physics, The University of Texas at Arlington
    • Department of Physics, The University of Texas, Arlington

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• Application of Hybrid Functionals to Semiconductor Surfaces

  ORAL

  March 17, 2009, 3:18 PM – March 17, 2009, 3:30 PM

  Authors

  • Manish Jain

    • University of Texas, Austin and Department of Physics, University of California, Berkeley
    • University of California, Berkeley, CA

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin
    • University of Texas, Austin, TX
    • UT Austin
    • University of Texas

  • Steven G. Louie

    • The department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • UC Berkeley, Lawrence Berkeley National Labratory
    • University of California Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • Department of Physics, University of California, Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab

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• An LDA+$U$ study of the photoemission spectra of ground state phase of americium and curium

  ORAL

  March 17, 2009, 3:30 PM – March 17, 2009, 3:42 PM

  Authors

  • Md Islam

    • University of Texas at Arlington, TX 76019

  • Asok K. Ray

    • UTA
    • The University of Texas at Arlington
    • University of Texas at Arlington, TX 76019
    • Department of Physics, University of Texas at Arlington
    • Department of Physics, The University of Texas at Arlington
    • Department of Physics, The University of Texas, Arlington

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• Tackling localized $d$-states: a systematic investigation by \textit{GW}@LDA+\textit{U}

  ORAL

  March 17, 2009, 3:42 PM – March 17, 2009, 3:54 PM

  Authors

  • Hong Jiang

    • FHI, Berlin, Germany

  • Ricardo I. Gomez-Abal

    • FHI, Berlin, Germany

  • Patrick Rinke

    • UC Santa Barbara, USA

  • Matthias Scheffler

    • FHI, Berlin, Germany

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• LDA+DMFT Charge Self-consistency Applied to Yb Valence Transition

  ORAL

  March 17, 2009, 3:54 PM – March 17, 2009, 4:06 PM

  Authors

  • Erik Ylvisaker

    • UC Davis

  • Warren Pickett

    • UC Davis

  • Andrew McMahan

    • LLNL

  • Jan Kunes

    • University of Augsburg

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• Computation of phonon spectra from density-functional perturbation theory in the projector augmented-wave approach

  ORAL

  March 17, 2009, 4:06 PM – March 17, 2009, 4:18 PM

  Authors

  • Marc Torrent

    • CEA, DAM, DIF. F-91297 Arpajon, France

  • Francois Jollet

    • CEA, DAM, DIF. F-91297 Arpajon, France

  • Christophe Audouze

    • Laboratoire Math. Appliqu\'ees. Ecole Centrale de Paris. Grande Voie des Vignes. F-92295 Ch\^atenay-Malabry, France

  • Xavier Gonze

    • University of Catholic Louvain
    • Unit\'e PCPM. Universit\'e Catholique de Louvain. B-1348 Louvain-la-Neuve, Belgium

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• eliminating the V-representability problem via coarse-graining

  ORAL

  March 17, 2009, 4:18 PM – March 17, 2009, 4:30 PM

  Authors

  • Paul Lammert

    • Pennsylvania State University

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• Density Functional Theory and Semiclassical Methods

  ORAL

  March 17, 2009, 4:30 PM – March 17, 2009, 4:42 PM

  Authors

  • Peter Elliott

    • University of California, Irvine
    • Department of Physics, University of California, Irvine
    • Department of physics, University of California, Irvine

  • Donghyung Lee

    • University of California, Irvine
    • Department of Chemistry, University of California, Irvine
    • Department of chemistry, University of California, Irvine

  • Attila Cangi

    • University of California, Irvine
    • Department of Chemistry, University of California, Irvine

  • Kieron Burke

    • University of California, Irvine
    • Department of Chemistry - UC-Irvine
    • University of California, Irvine, CA 92697, USA
    • Department of Chemistry, University of California, Irvine
    • Department of chemistry and physics, University of California, Irvine

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• Correlation-Kinetic Contributions in the Mapping to Model Noninteracting Fermion and Boson Systems

  ORAL

  March 17, 2009, 4:42 PM – March 17, 2009, 4:54 PM

  Authors

  • Xiaoyin Pan

    • Ningbo University

  • Viraht Sahni

    • The Graduate Center CUNY

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• DFT-MD simulations of shocked Xenon

  ORAL

  March 17, 2009, 4:54 PM – March 17, 2009, 5:06 PM

  Authors

  • Rudolph J. Magyar

    • Sandia National Laboratories

  • Thomas R. Mattsson

    • Sandia National Labs
    • Sandia National Laboratories

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• Evaluation of Magnetic Moments using Bader Analysis

  ORAL

  March 17, 2009, 5:06 PM – March 17, 2009, 5:18 PM

  Authors

  • Tomoharu Shikauchi

    • Meiji University, Japan

  • Kazuo Tsumuraya

    • Meiji University, JAPAN
    • Meiji University, Japan

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• Layered dilute magnetic semiconductors: A dynamical mean field study

  ORAL

  March 17, 2009, 5:18 PM – March 17, 2009, 5:30 PM

  Authors

  • Majid Nili

    • Department of Physics and Astronomy, Louisiana State University

  • Unjong Yu

    • 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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