Electronic Structure Methods II

Presentations

• Improved forces and nonlocal operators using high- order integration

  ORAL

  March 3, 2015, 11:15 AM – March 3, 2015, 11:27 AM

  Authors

  • N. Scott Bobbitt

    • University of Texas at Austin

  • N. Scott Bobbitt

    • University of Texas at Austin

  • Charles Lena

    • University of Texas at Austin

  • James R. Chelikowsky

    • University of Texas at Austin

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• Electronic correlation contributions to structural energies

  ORAL

  March 3, 2015, 11:27 AM – March 3, 2015, 11:39 AM

  Authors

  • Roger Haydock

    • Department of Physics, University of Oregon
    • University of Oregon

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• Optimization Algorithm for the Generation of ONCV Pseudopotentials

  ORAL

  March 3, 2015, 11:39 AM – March 3, 2015, 11:51 AM

  Authors

  • Martin Schlipf

    • Univ of California - Davis

  • Francois Gygi

    • Department of Computer Science, University of California, Davis
    • Univ of California - Davis
    • University of California Davis

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• MBTS Boundary Conditions in Continuous Systems

  ORAL

  March 3, 2015, 11:51 AM – March 3, 2015, 12:03 PM

  Authors

  • G. A. Benesh

    • Department of Physics, Baylor University

  • Roger Haydock

    • Department of Physics, University of Oregon
    • University of Oregon

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• Quantal Density Functional Theory (QDFT): Further Understandings

  ORAL

  March 3, 2015, 12:03 PM – March 3, 2015, 12:15 PM

  Authors

  • Viraht Sahni

    • The Graduate Center, CUNY

  • Xiao-Yin Pan

    • Ningbo University

  • Tao Yang

    • Ningbo University

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• Sum grequency generation spectroscopy from first principles

  ORAL

  March 3, 2015, 12:15 PM – March 3, 2015, 12:27 PM

  Authors

  • Quan Wan

    • Univ of Chicago

  • Giulia Galli

    • The University of Chicago
    • Institute for Molecular Engineering, the University of Chicago
    • University of Chicago, Institute for Molecular Engineering
    • Institute for Molecular Engineering, University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering, The University of Chicago; Materials Science Division, Argonne National Laboratory
    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago, USA
    • The Institute for Molecular Engineering, The University of Chicago

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• A first principles method for simulating phonons in strongly disordered materials

  ORAL

  March 3, 2015, 12:27 PM – March 3, 2015, 12:39 PM

  Authors

  • Tom Berlijn

    • Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, USA

  • Olivier Delaire

    • Oak Ridge National Laboratory

  • Ben Larson

    • Oak Ridge National Laboratory

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• Real-Space Multiple-Scattering X-ray Absorption Spectroscopy Calculations of $d$- and $f$-state Materials using a Hubbard Model

  ORAL

  March 3, 2015, 12:39 PM – March 3, 2015, 12:51 PM

  Authors

  • Christian Vorwerk

    • Department of Physics, University of Washington, Seattle, Washington 98195 USA

  • Kevin Jorissen

    • Department of Physics, University of Washington, Seattle, Washington 98195 USA

  • John Rehr

    • Department of Physics, University of Washington, Seattle, Washington 98195 USA

  • Ahmed Towfiq

    • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 USA

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• Partial Rayleigh-Ritz procedure for quasi-minimal basis sets

  ORAL

  March 3, 2015, 12:51 PM – March 3, 2015, 1:03 PM

  Authors

  • Vincent Michaud-Rioux

    • McGill University

  • Hong Guo

    • McGill Univ
    • McGill University

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• Spectral function from Reduced Density Matrix Functional Theory

  ORAL

  March 3, 2015, 1:03 PM – March 3, 2015, 1:15 PM

  Authors

  • Pina Romaniello

    • Laboratoire de Physique Th\'{e}orique, CNRS, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier \& European Theoretical Spectroscopy Facility
    • LPT, CNRS, IRSAMC, University Toulouse III - Paul Sabatier, France and European Theoretical Spectroscopy Facility

  • Stefano Di Sabatino

    • LPT, CNRS, IRSAMC, University Toulouse III - Paul Sabatier, France and European Theoretical Spectroscopy Facility

  • Jan A. Berger

    • Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier, CNRS \& European Theoretical Spectroscopy Facility
    • LCPQ - IRSAMC, Universit\'e de Toulouse III - Paul Sabatier, CNRS, Toulouse, France and European Theoretical Spectroscopy Facility
    • LCPQ, IRSAMC, University Toulouse III - Paul Sabatier, CNRS, France and European Theoretical Spectroscopy Facility

  • Lucia Reining

    • LSI, Ecole Polytechnique, CNRS, CEA-DSM, France and European Theoretical Spectroscopy Facility
    • Laboratoire des Solides Irradies, Ecole Polytechnique, CNRS-CEA/DSM, F-91128 Palaiseau, France. European Theoretical Spectroscopy Facility (ETSF)

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• Kohn-Sham Band Structure Benchmark Including Spin-Orbit Coupling for 2D and 3D Solids

  ORAL

  March 3, 2015, 1:15 PM – March 3, 2015, 1:27 PM

  Authors

  • William Huhn

    • Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA

  • Volker Blum

    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA
    • Department of Mechanical Engineering and Material Science, Duke University, Durham, NC, USA
    • Fritz-Haber-Institut der MPG, Berlin, DE; Duke University, Durham, NC, USA

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• Self diffusion of water molecules simulated by model inter-atomic potentials determined by a combination of first-principles calculation and multi-canonical ensembles: exchange-correlation functional dependence

  ORAL

  March 3, 2015, 1:27 PM – March 3, 2015, 1:39 PM

  Authors

  • Yoshihide Yoshimoto

    • Dept. of Computer Science, Graduate School of Information Science and Technology, The University of Tokyo

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• Quantum pressure in molecules and solids: Influence of magnetic fields and spin-orbit coupling on electron localization

  ORAL

  March 3, 2015, 1:39 PM – March 3, 2015, 1:51 PM

  Authors

  • Jianmin Tao

    • Department of Chemistry, U. of Pennsylvania
    • University of Pennsylvania

  • Shi Liu

    • University of Pennsylvania
    • The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania

  • Fan Zheng

    • Univ of Pennsylvania
    • University of Pennsylvania

  • Andrew Rappe

    • University of Pennsylvania
    • Univ of Pennsylvania
    • The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania
    • The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA

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• ABSTRACT WITHDRAWN

  March 3, 2015, 1:51 PM – March 3, 2015, 2:03 PM

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• First-principles study of two-dimensional electride: Yttrium carbide

  ORAL

  March 3, 2015, 2:03 PM – March 3, 2015, 2:15 PM

  Authors

  • Chandani Nandadasa

    • Mississippi State University, Starkville, MS 39762, USA

  • Sungho Kim

    • Mississippi State University, Starkville, MS 39762, USA

  • Seong-Gon Kim

    • Mississippi State University, Starkville, MS 39762, USA

  • Young Lee

    • Center for Integrated Nanostructure Physics (CINAP), Institute for Basic Science (IBS), Department of Energy Science, Sungkyunkwan University, Korea

  • Sung Kim

    • Center for Integrated Nanostructure Physics (CINAP), Institute for Basic Science (IBS), Department of Energy Science, Sungkyunkwan University, Korea

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