Frontiers in Electronic Structure Theory

Presentations

• New approach on calculating Green's functions in Full-Potential Multiple Scattering Methods.

  ORAL

  March 18, 2009, 2:30 PM – March 18, 2009, 2:42 PM

  Authors

  • Aurelian Rusanu

    • Oak Ridge National Laboratory

  • Yang Wang

    • Pittsburgh Supercomputing Center

  • G. Malcolm Stocks

    • Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, Division of Materials Science and Technology

  • John S. Faulkner

    • Florida Atlantic University

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• Local excitations in charge-transfer insulators: a super atom approach via Wannier functions

  ORAL

  March 18, 2009, 2:42 PM – March 18, 2009, 2:54 PM

  Authors

  • Chi-Cheng Lee

    • Brookhaven National Laboratory

  • Wei-Guo Yin

    • Brookhaven National Laboratory

  • Wei Ku

    • Brookhaven National Laboratory
    • Brookhaven National Laboratory and SUNY Stony Brook University

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• Self-healing diffusion quantum Monte Carlo algorithms: Theory and Applications

  ORAL

  March 18, 2009, 2:54 PM – March 18, 2009, 3:06 PM

  Authors

  • F.A. Reboredo

    • Oak Ridge National Laboratory

  • P.R.C. Kent

    • Oak Ridge National Laboratory

  • M.L. Tiago

    • Oak Ridge National Laboratory

  • R.Q. Hood

    • Lawrence Livermore National Laboratory

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• Removal of residual nonspherical self-interaction error in LDA+$U$

  ORAL

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

  Authors

  • Fei Zhou

    • UCLA

  • Vidvuds Ozolins

    • UCLA

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• The $f$-electron challenge: localized and itinerant states in lanthanide oxides united by $GW$@LDA+$U$

  ORAL

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

  Authors

  • Matthias Scheffler

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

  • Hong Jiang

    • FHI, Berlin, Germany

  • Ricardo I. Gomez-Abal

    • FHI, Berlin, Germany

  • Patrick Rinke

    • UC Sant Barbara, CA 93106

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• Self-interaction correction in multiple scattering theory -- Application to transition metal oxide

  ORAL

  March 18, 2009, 3:30 PM – March 18, 2009, 3:42 PM

  Authors

  • Markus Daene

    • Oak Ridge National Lab

  • Wolfram Hergert

    • Martin Luther University Halle, Germany

  • Arthur Ernst

    • Max Planck Institute for Micrstructure Physics, Halle, Germany

  • Martin Lueders

    • Daresbury Laboratory, UK

  • Zdzislawa Szotek

    • Daresbury Laboratory, UK

  • Walter Temmerman

    • Daresbury Laboratory, UK

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• Computational Modeling of Actinide Complexes Pertinent to Environment

  ORAL

  March 18, 2009, 3:42 PM – March 18, 2009, 3:54 PM

  Authors

  • Krishnan Balasubramanian

    • Lawrence Livermore National Lab

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• The converse approach to NMR chemical shifts from first-principles: application to finite and infinite aromatic compounds

  ORAL

  March 18, 2009, 3:54 PM – March 18, 2009, 4:06 PM

  Authors

  • T. Thonhauser

    • Wake Forest University

  • Davide Ceresoli

    • DMSE, Massachusetts Institute of Technology
    • MIT
    • Department of Materials Science and Engineering, MIT

  • 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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• NMR chemical shifts from first-principles using the converse approach in periodic boundary conditions

  ORAL

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

  Authors

  • Davide Ceresoli

    • MIT

  • Timo Thonhauser

    • MIT

  • 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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• MP2 and RPA applied to solid state systems

  ORAL

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

  Authors

  • Martijn Marsman

    • Faculty of Physics, University Vienna

  • Andreas Grueneis

  • Judith Harl

  • Georg Kresse

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• Bridging the size gap between density-functional and many-body perturbation theory

  ORAL

  March 18, 2009, 4:30 PM – March 18, 2009, 4:42 PM

  Authors

  • Paolo Umari

    • Theory at Elettra Group, CNR-INFM Democritos, Basovizza (Trieste), Italy
    • CNR-INFM Democritos

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• Quasiparticle properties of DNA bases from GW calculations in a Wannier basis

  ORAL

  March 18, 2009, 4:42 PM – March 18, 2009, 4:54 PM

  Authors

  • Xiaofeng Qian

    • Department of Materials Science and Engineering, MIT

  • 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

  • Paolo Umari

    • Theory at Elettra Group, CNR-INFM Democritos, Basovizza (Trieste), Italy
    • CNR-INFM Democritos

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• Reliable Prediction of Charge Transfer Excitations in Molecular Complexes

  ORAL

  March 18, 2009, 4:54 PM – March 18, 2009, 5:06 PM

  Authors

  • Leeor Kronik

    • Weizmann Institute of Science, Israel

  • Tamar Stein

    • Hebrew University of Jerusalem, Israel

  • Roi Baer

    • Hebrew University of Jerusalem, Israel

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• Transcorrelated method applied to solids: numerical assessment of the SCF effect

  ORAL

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

  Authors

  • Keitaro Sodeyama

    • University of Tokyo

  • Rei Sakuma

    • Chiba University

  • Shinji Tsuneyuki

    • University of Tokyo

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• Unique assignment of energy to atoms in a solid

  ORAL

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

  Authors

  • Min Yu

    • University of Illinois, Urbana-Champaign

  • Dallas R. Trinkle

    • University of Illinois, Urbana-Champaign

  • Richard M. Martin

    • University of Illinois, Urbana-Champaign

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