Electronic Structure: Calculations II

Presentations

• Variational investigations of the electronic structure and energy of finite hydrogen systems with the Gutzwiller wave function within local correlation matrix renormalization approximation

  ORAL

  Feb. 28, 2012, 8:00 AM – Feb. 28, 2012, 8:12 AM

  Authors

  • Yongxin Yao

    • Iowa State University and Ames Laboratory-U.S. DOE

  • Jun Liu

    • Iowa State University and Ames Laboratory-U.S. DOE
    • Iowa State University and Ames Lab

  • Cai-Zhuang Wang

    • Iowa State University and Ames Laboratory-U.S. DOE
    • Ames Laborotory, Iowa State University
    • Iowa State University and Ames Lab
    • Ames Laboratory
    • Ames Laboratory, Iowa State U, Ames, Iowa 50011

  • Kai-Ming Ho

    • Department of Physics and Astronomy and Ames Laboratory, Iowa State University
    • Iowa State University and Ames Laboratory-U.S. DOE
    • Ames Laborotory, Iowa State University
    • Ames Laboratory, Iowa State U, Ames, Iowa 50011

  View abstract →

• Real-time time-correlation approach for x-ray absorption and emission spectra

  ORAL

  Feb. 28, 2012, 8:12 AM – Feb. 28, 2012, 8:24 AM

  Authors

  • F.D. Vila

    • Dept. of Physics, U. of Washington, Seattle, WA 98195

  • A.J. Lee

    • Dept. of Physics, U. of Washington, Seattle, WA 98195

  • J.J. Rehr

    • Univ. of Washington
    • Dept. of Physics, U. of Washington, Seattle, WA 98195

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• Calculation of Phonon Satellites in Electron Spectral Functions

  ORAL

  Feb. 28, 2012, 8:24 AM – Feb. 28, 2012, 8:36 AM

  Authors

  • Spencer Williams

    • University of Washington

  • Joshua J. Kas

    • University of Washington
    • U. Washington

  • John J. Rehr

    • University of Washington
    • U. Washington

  • M. Verstraete

    • Universite de Liege

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• Atomic Multiplets in X-ray spectroscopies revisited

  ORAL

  Feb. 28, 2012, 8:36 AM – Feb. 28, 2012, 8:48 AM

  Authors

  • Bernard Delley

    • Paul Scherrer Institut, CMT, WHGA123, CH-5232, Villigen PSI

  • Francois Vernay

    • University of Perpignan, France

  • Anne-Christine Uldry

    • Paul Scherrer Institut, CMT, WHGA123, CH-5232, Villigen PSI

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• Simulation of electron-energy-loss spectra including both diffraction and solid-state effects

  ORAL

  Feb. 28, 2012, 8:48 AM – Feb. 28, 2012, 9:00 AM

  Authors

  • Micah Prange

    • Vanderbilt University and ORNL

  • Mark Oxley

    • Vanderbilt University and ORNL

  • Maria Varela

    • Condensed Matter Sciences Division Oak Ridge National Laboratory, Tennessee 37831-6031, USA
    • Oak Ridge National Laboratory
    • ORNL

  • Stephen Pennycook

    • Oak Ridge National Laboratory
    • Condensed Matter Sciences Division Oak Ridge National Laboratory, Tennessee 37831-6031, USA
    • ORNL and Vanderbilt University

  • Sokrates Pantelides

    • Vanderbilt University
    • Vanderbilt University and ORNL
    • Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN
    • Physics and Astronomy Department

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• Precise all-electron response functions from a combined spectral sum and Sternheimer approach: application to EXX-OEP

  ORAL

  Feb. 28, 2012, 9:00 AM – Feb. 28, 2012, 9:12 AM

  Authors

  • Markus Betzinger

    • Peter Gr\"unberg Institut and Institute for Advanced Simulation, Forschungszentrum J\"ulich and JARA, 52425 J\"ulich, Germany

  • Christoph Friedrich

    • Peter Gr\"unberg Institut and Institute for Advanced Simulation, Forschungszentrum J\"ulich and JARA, 52425 J\"ulich, Germany

  • Stefan Bl\"ugel

    • Peter Gr\"unberg Institut and Institute for Advanced Simulation, Forschungszentrum J\"ulich and JARA, 52425 J\"ulich, Germany

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• Electronic band structure of lanthanum bromide and strontium iodide from many-body perturbation theory calculations

  ORAL

  Feb. 28, 2012, 9:12 AM – Feb. 28, 2012, 9:24 AM

  Authors

  • Daniel Aberg

    • Lawrence Livermore National Laboratory

  • Paul Ehart

    • Chalmers University of Technology

  • Babak Sadigh

    • Lawrence Livermore National Laboratory

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• First-principles studies of Ce and Eu doped inorganic materials as candidates for scintillator gamma ray detectors

  ORAL

  Feb. 28, 2012, 9:24 AM – Feb. 28, 2012, 9:36 AM

  Authors

  • Andrew Canning

    • Lawrence Berkeley National Laboratory, UC Davis

  • Slim Chourou

    • Lawrence Berkeley National Laboratory
    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Stephen Derenzo

    • Lawrence Berkeley National Laboratory

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• Test of Variational Methods for Molecular and Solid State Properties by Application to Hyperfine Interaction in Phosphorous Atom

  ORAL

  Feb. 28, 2012, 9:36 AM – Feb. 28, 2012, 9:48 AM

  Authors

  • T.P. Das

    • Department of Physics, University at Albany, SUNY

  • R.H. Pink

    • Department of Physics, University at Albany, SUNY

  • S.R. Badu

    • Department of Physics, University at Albany, SUNY

  • Archana Dubey

    • Department of Physics, University of Central Florida

  • R.H. Scheicher

    • Department of Physics, Uppsala University

  • Lee Chow

    • Department of Physics, University of Central Florida

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• Sharp transition for single polarons in one-dimensional models with non-diagonal Su-Schrieffer-Heeger coupling

  ORAL

  Feb. 28, 2012, 9:48 AM – Feb. 28, 2012, 10:00 AM

  Authors

  • Dominic J.J. Marchand

    • University of British Columbia

  • Philip Stamp

    • University of British Columbia
    • University of British Columbia, Pacific Institute of Theoretical Physics

  • Nikolay V. Prokof'ev

    • University of Massachusetts, Amherst
    • University of Massachusetts

  • Mona Berciu

    • University of British Columbia

  View abstract →

• Many-Pole Model Calculations of Inelastic Losses in XPS

  ORAL

  Feb. 28, 2012, 10:00 AM – Feb. 28, 2012, 10:12 AM

  Authors

  • Joshua J. Kas

    • University of Washington
    • U. Washington

  • J.J. Rehr

    • University of Washington

  • M. Guzzo

    • Ecole Polytechnique

  • L. Reining

    • Ecole Polytechnique

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• Low Energy Positron Interactions with Biological Molecules

  ORAL

  Feb. 28, 2012, 10:12 AM – Feb. 28, 2012, 10:24 AM

  Authors

  • Indika Wanniarachchi

    • Physics Department, Wayne State University

  • Caroline Morgan

    • Physics Department, Wayne State University

  • Bernhard Schlegel

    • Chemistry Department, Wayne State University

  • Gary Kedziora

    • AFRL/DSRC, Wright-Patterson AFB

  • Larry Burggraf

    • Engineering Physics, Air Force Institute of Technology

  • Michael Pak

    • Chemistry Department, Penn State University

  • Sharon Hammes-Schiffer

    • Chemistry Department, Penn State University

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• Atomic Probing Structures of Electrolytes at Graphene Surface:~Insights from X-ray Scattering and Molecular Dynamics

  ORAL

  Feb. 28, 2012, 10:24 AM – Feb. 28, 2012, 10:36 AM

  Authors

  • Hua Zhou

    • APS, Argonne Natl Lab
    • Argonne National Laboratory

  • Paul Fenter

    • Argonne National Laboratory

  • Panchapakesan Ganesh

    • Oak Ridge National Laboratory

  • Paul Kent

    • Oak Ridge National Laboratory

  • Deen Jiang

    • Oak Ridge National Laboratory

  • Ariel Chialvo

    • Oak Ridge National Laboratory

  • Pasquale Fulvio

    • Oak Ridge National Laboratory

  • Sheng Dai

    • Oak Ridge National Laboratory

  • Guang Feng

    • Vanderbilt University

  • Michael Rouha

    • Vanderbilt University

  • Peter Cummings

    • Vanderbilt University

  • Volker Presser

    • Drexel University

  • Jake McDonough

    • Drexel University

  • Yuri Gogotsi

    • Drexel University

  • Matthew Wander

    • Drexel University

  • Kevin Shuford

    • Drexel University

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• Charge Transfer Resistance of a Pristine Graphitic Carbon Interface

  ORAL

  Feb. 28, 2012, 10:36 AM – Feb. 28, 2012, 10:48 AM

  Authors

  • Brad Corso

    • University of California, Irvine

  • Israel Perez

    • University of California, Irvine

  • Philip G. Collins

    • Dept. of Physics and Astronomy, Univ. of California Irvine, Irvine, CA 92697
    • Department of Physics and Astronomy, University of California Irvine
    • Department of Physics and Astronomy, University of California, Irvine
    • University of California, Irvine
    • Depts. of Physics and Astronomy, Chemistry, and Molecular Biology, Univ. of California at Irvine, Irvine, CA 92697

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• Applications of Light Element X-ray Raman Spectroscopy and Hard X-ray Emission Spectroscopy to the Electronic Structure of Energy Storage Materials: Prospects and Initial Results from the Spectroscopy Program at SSRL

  ORAL

  Feb. 28, 2012, 10:48 AM – Feb. 28, 2012, 11:00 AM

  Authors

  • Dennis Nordlund

    • SLAC National Accelerator Laboratory

  • Weng Tsu-Chien

    • SLAC National Accelerator Laboratory

  • Dimosthenis Sokaras

    • SLAC National Accelerator Laboratory

  View abstract →