Focus Session: Recent Developments in Density Functional Theory III

Presentations

• Recovering hidden Bloch character: Unfolding Electrons, Phonons, and Slabs

  ORAL

  March 21, 2013, 11:15 AM – March 21, 2013, 11:27 AM

  Authors

  • Philip B. Allen

    • Stony Brook University

  • Tom Berlijn

    • University of Florida

  • David Casavant

    • University of Maryland

  • Jose Soler

    • Universidad Autonoma de Madrid

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• Exponential supercell convergence of the exact exchange energy via truncated coulomb potentials

  ORAL

  March 21, 2013, 11:27 AM – March 21, 2013, 11:39 AM

  Authors

  • Ravishankar Sundararaman

    • Department of Physics, Cornell University, Ithaca, NY

  • T. A. Arias

    • Department of Physics, Cornell University, Ithaca, NY

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• Large-scale DFT calculations with the ONETEP program on metallic systems

  ORAL

  March 21, 2013, 11:39 AM – March 21, 2013, 11:51 AM

  Authors

  • Alvaro Ruiz-Serrano

    • University of Southampton

  • Chris-Kriton Skylaris

    • University of Southampton

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• On the Generalization of Homogeneous Coordinate Scaling in Density Functional Theory

  ORAL

  March 21, 2013, 11:51 AM – March 21, 2013, 12:03 PM

  Authors

  • Lazaro Calderin

    • The Pennsylvania State University
    • Materials Research Institute and Research Computing and Cyberinfrastructure, The Pennsylvania State University, Pennsylvania 16802, USA

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• Non-linear eigensolver-based alternative to traditional SCF methods

  ORAL

  March 21, 2013, 12:03 PM – March 21, 2013, 12:15 PM

  Authors

  • Brendan Gavin

    • Univeristy of Massachusetts, Amherst

  • Eric Polizzi

    • Univeristy of Massachusetts, Amherst

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• The pole expansion and selected inversion technique for solving Kohn-Sham density functional theory at large scale

  ORAL

  March 21, 2013, 12:15 PM – March 21, 2013, 12:27 PM

  Authors

  • Lin Lin

    • Lawrence Berkeley National Laboratory

  • Mohan Chen

    • Princeton University

  • Weinan E

    • Princeton University

  • Lixin He

    • University of Science and Technology of China

  • Jianfeng Lu

    • Duke University

  • Chao Yang

    • Lawrence Berkeley National Laboratory

  • Lexing Ying

    • University of Texas at Austin

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• Density Functional Theory of Thermoelectric Phenomena

  ORAL

  March 21, 2013, 12:27 PM – March 21, 2013, 12:39 PM

  Authors

  • Giovanni Vignale

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

  • Florian Eich

    • University of Missouri-Columbia

  • Massimiliano Di Ventra

    • University of California - San Diego

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• Simulated non-contact atomic force microscopy based on real space pseudopotentials and density functional theory

  ORAL

  March 21, 2013, 12:39 PM – March 21, 2013, 12:51 PM

  Authors

  • Minjung Kim

    • The University of Texas at Austin

  • James Chelikowsky

    • The University of Texas at Austin

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• Dynamical Steps in the Time-Dependent Exchange-Correlation Potential

  ORAL

  March 21, 2013, 12:51 PM – March 21, 2013, 1:03 PM

  Authors

  • Kai Luo

    • Hunter College and CUNY Graduate Center

  • Neepa Maitra

    • Hunter College and CUNY Graduate Center
    • Hunter College and the Graduate Center of the City University of New York

  • Peter Elliott

    • Max-Planck Institute for Microstructure Physics

  • Johanna Fuks

    • Dpto. Fisica de Materiales, Universidad del Pais Vasco

  • Angel Rubio

    • Dpto. Fisica de Materiales, Universidad del Pais Vasco
    • Department of Materials Science, University of the Basque Country

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• Time-Dependent Spin-Density Functional Theory for strongly correlated systems

  ORAL

  March 21, 2013, 1:03 PM – March 21, 2013, 1:15 PM

  Authors

  • Volodymyr Turkowski

    • Department of Physics and NanoScience Technology Center, University of Central Florida, Orlando, FL
    • Department of Physics, University of Central Florida, Orlando, Florida 32816, USA

  • Talat S. Rahman

    • University of Central Florida
    • Department of Physics and NanoScience Technology Center, University of Central Florida, Orlando, FL
    • Department of Physics, University of Central Florida, Orlando, FL 32816

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• Time-dependent density functional theory of extreme environments

  ORAL

  March 21, 2013, 1:15 PM – March 21, 2013, 1:27 PM

  Authors

  • Rudolph Magyar

    • Sandia National Laboratories

  • L. Shulenburger

    • Sandia National Laboratories

  • Michael Desjarlais

    • Sandia National Laboratories

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• Direct calculation of exciton binding energies with time-dependent density-functional theory

  ORAL

  March 21, 2013, 1:27 PM – March 21, 2013, 1:39 PM

  Authors

  • Zenghui Yang

    • University of Missouri - Columbia

  • Carsten Ullrich

    • University of Missouri-Columbia
    • University of Missouri - Columbia
    • University of Missouri

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• Nonlocal formulation of spin Coulomb drag in nanostructures: implications for time-dependent current-density-functional theory

  ORAL

  March 21, 2013, 1:39 PM – March 21, 2013, 1:51 PM

  Authors

  • Carsten Ullrich

    • University of Missouri-Columbia
    • University of Missouri - Columbia
    • University of Missouri

  • Irene D'Amico

    • University of York

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• Alternative time-dependent optimized effective potential

  ORAL

  March 21, 2013, 1:51 PM – March 21, 2013, 2:03 PM

  Authors

  • Vladimir Nazarov

    • Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan

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• Dynamical Hyperpolarizabilities from Real-Time Density Functional Theory

  ORAL

  March 21, 2013, 2:03 PM – March 21, 2013, 2:15 PM

  Authors

  • Vladimir Goncharov

    • Vanderbilt University

  • Kalman Varga

    • Vanderbilt University

  View abstract →