Electronic Structure Methods I

Presentations

• Role of electronic localization in the phosphorescence of iridium sensitizing dyes

  ORAL

  March 20, 2013, 8:00 AM – March 20, 2013, 8:12 AM

  Authors

  • Burak Himmetoglu

    • University of Minnesota

  • Alex Marchenko

    • University of Minnesota

  • Ismaila Dabo

    • Ecole des Ponts ParisTech
    • CERMICS, Universite Paris-Est

  • Matteo Cococcioni

    • University of Minnesota

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• A Strategy for Finding a Reliable Starting Point for G$_0$W$_0$ Demonstrated for Molecules

  ORAL

  March 20, 2013, 8:12 AM – March 20, 2013, 8:24 AM

  Authors

  • Thomas Korzdorfer

    • University of Potsdam

  • Noa Marom

    • The University of Texas at Austin
    • University of Texas at Austin

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• A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?

  ORAL

  March 20, 2013, 8:24 AM – March 20, 2013, 8:36 AM

  Authors

  • Noa Marom

    • The University of Texas at Austin
    • University of Texas at Austin

  • Fabio Caruso

    • Fritz Haber Institute, Berlin, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Xinguo Ren

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Oliver Hofmann

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Thomas K\"orzd\"orfer

    • University of Potsdam, Germany

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin

  • Angel Rubio

    • University of the Basque Country UPV/EHU, Donostia, Spain
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • 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

  • Patrick Rinke

    • Fritz-Haber-Institut, Berlin, Germany
    • Fritz-Haber-Institut der MPG, Berlin, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

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• Local atomic energies from optimal atomic orbitals

  ORAL

  March 20, 2013, 8:36 AM – March 20, 2013, 8:48 AM

  Authors

  • Bj\"orn Lange

    • Max Planck Institute for Iron Research GmbH

  • Christoph Freysoldt

    • Max Planck Institute for Iron Research GmbH

  • Joerg Neugebauer

    • Max Planck Institute for Iron Research GmbH
    • Max-Planck Institute fuer Eisenforschung
    • Max-Planck-Institut f\"ur Eisenforschung, Max-Planck-Str. 1, 40237 D\"usseldorf, Germany

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• Fast response function for finite and bulk systems

  ORAL

  March 20, 2013, 8:48 AM – March 20, 2013, 9:00 AM

  Authors

  • Peter Koval

    • Centro de Fisica de Materiales, Donostia-San Sebastian, Spain (Donostia International Physics Center, Spain)

  • Federico Marchesin

    • Centro de Fisica de Materiales, Donostia-San Sebastian, Spain (Donostia International Physics Center, Spain)

  • Daniel Sanchez Portal

    • Centro de Fisica de Materiales, Donostia-San Sebastian, Spain (Donostia International Physics Center, Spain)

  • Dietrich Foerster

    • Laboratiore Ondes et Matiere d'Aquitaine, Bordeaux, France

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• Density-Functional Theory Applied to Rare Earth Metals: Approaches Based on the Random-Phase Approximation

  ORAL

  March 20, 2013, 9:00 AM – March 20, 2013, 9:12 AM

  Authors

  • Marco Casadei

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

  • Xinguo Ren

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

  • Patrick Rinke

    • Fritz-Haber-Institut, Berlin, Germany
    • Fritz-Haber-Institut der MPG, Berlin, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • 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

  • Angel Rubio

    • University of the Basque Country UPV/EHU, Donostia, Spain
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

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• Vibrational spectroscopy of liquid water from first principles simulations: Raman Spectra

  ORAL

  March 20, 2013, 9:12 AM – March 20, 2013, 9:24 AM

  Authors

  • Quan Wan

    • Department of Chemistry, University of California, Davis

  • Leonardo Spanu

    • Department of Chemistry, University of California, Davis

  • Giulia Galli

    • Department of Chemistry and Department of Physics, University of California, Davis

  • Francois Gygi

    • Department of Applied Science and Department of Computer Science, University of California, Davis

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• The bond-breaking and bond-making puzzle: many-body perturbation versus density-functional theory

  ORAL

  March 20, 2013, 9:24 AM – March 20, 2013, 9:36 AM

  Authors

  • Fabio Caruso

    • Fritz Haber Institute, Berlin, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Daniel Rohr

    • Rice University, Houston, United States

  • Maria Hellgren

    • Sissa, Trieste, Italy

  • Xinguo Ren

    • Fritz Haber Institute, Berlin, Germany

  • Patrick Rinke

    • Fritz Haber Institute, Berlin, Germany

  • Angel Rubio

    • Universidad del Pais Vasco, Donostia, Spain

  • Matthias Scheffler

    • Fritz Haber Institute, Berlin, Germany

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• Structural and Electronic Properties of the Solvated Chloride Ion from First Principles Simulations

  ORAL

  March 20, 2013, 9:36 AM – March 20, 2013, 9:48 AM

  Authors

  • Francois Gygi

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

  • Cui Zhang

    • Department of Chemistry, University of California, Davis

  • Tuan Anh Pham

    • Department of Chemistry, University of California Davis
    • Lawrence Livermore National Laboratory and Department of Chemistry UC Davis
    • Department of Chemistry UC Davis and Lawrence Livermore National Laboratory
    • Department of Chemistry, University of California, Davis
    • University of California, Davis, CA

  • Giulia Galli

    • Department of Chemistry, University of California Davis
    • Department of Chemistry, Department of Physics, University of California, Davis
    • University of California - Davis
    • Department of Chemistry and Department of Physics UC Davis
    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • UC Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • University of California, Davis, CA

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• Ab initio calculations of quasiparticle energies of solids, liquids and molecules using a spectral decomposition of the dielectric matrix

  ORAL

  March 20, 2013, 9:48 AM – March 20, 2013, 10:00 AM

  Authors

  • Tuan Anh Pham

    • Department of Chemistry, University of California Davis
    • Lawrence Livermore National Laboratory and Department of Chemistry UC Davis
    • Department of Chemistry UC Davis and Lawrence Livermore National Laboratory
    • Department of Chemistry, University of California, Davis
    • University of California, Davis, CA

  • Huy-Viet Nguyen

    • Institute of Physics, Hanoi, Vietnam

  • Dario Rocca

    • Department of Chemistry, UC Davis

  • Giulia Galli

    • Department of Chemistry, University of California Davis
    • Department of Chemistry, Department of Physics, University of California, Davis
    • University of California - Davis
    • Department of Chemistry and Department of Physics UC Davis
    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • UC Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • University of California, Davis, CA

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• Structural Stability Driven by the Spin-Orbit Coupling and the Superconductivity in simple-cubic Polonium

  ORAL

  March 20, 2013, 10:00 AM – March 20, 2013, 10:12 AM

  Authors

  • Chang-Jong Kang

    • POSTECH

  • Kyoo Kim

    • POSTECH

  • B.I. Min

    • POSTECH

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• Parallelized electronic transport calculations in real space

  ORAL

  March 20, 2013, 10:12 AM – March 20, 2013, 10:24 AM

  Authors

  • Baruch Feldman

    • Weizmann Institute of Science, Israel

  • Oded Hod

    • School of Chemistry, Tel Aviv University, Ramat Aviv, Israel
    • Tel Aviv University, Israel

  • Tamar Seideman

    • Northwestern University

  • Leeor Kronik

    • Weizmann Institute of Science, Israel
    • Department of Materials and Interfaces, Weizmann Institute of Science

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• Surface chemistry in a full-potential QM/MM approach: making hybrids affordable

  ORAL

  March 20, 2013, 10:24 AM – March 20, 2013, 10:36 AM

  Authors

  • Daniel Berger

    • Technical University Munich

  • Volker Blum

    • Fritz-Haber-Institut der MPG, Berlin

  • Karsten Reuter

    • Technical University Munich

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• Spin-Orbit Coupling within the GW Approximation

  ORAL

  March 20, 2013, 10:36 AM – March 20, 2013, 10:48 AM

  Authors

  • Brad Barker

    • University of California-Berkeley, Lawrence Berkeley National Laboratory

  • Jack Deslippe

    • National Energy Research Scientific Computing Center

  • Manish Jain

    • University of California-Berkeley, Lawrence Berkeley National Laboratory

  • Johannes Lischner

    • University of California-Berkeley, Lawrence Berkeley National Laboratory

  • Oleg Yazyev

    • Ecole Polytechnique Federale de Lausanne (EPFL), Switzerland

  • Steven G. Louie

    • University of California-Berkeley, Lawrence Berkeley National Laboratory

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• Cumulant expansion treatment of phonon contributions to the electron spectral function

  ORAL

  March 20, 2013, 10:48 AM – March 20, 2013, 11:00 AM

  Authors

  • S.M. Story

    • University of Washington

  • J.J. Kas

    • University of Washington

  • M.J. Verstraete

    • Universit\'{e} de Li\`{e}ge

  • J.J. Rehr

    • University of Washington

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