Frontiers in Electronic Structure Theory I

Presentations

• Post-Hartree-Fock Correlation Models

  COFFEE_KLATCH · Invited

  March 6, 2007, 9:15 AM – March 6, 2007, 9:51 AM

  Authors

  • Axel Becke

    • Dalhousie University

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• Resolutions of the Coulomb Operator

  COFFEE_KLATCH · Invited

  March 6, 2007, 9:51 AM – March 6, 2007, 10:27 AM

  Authors

  • Peter Gill

    • Australian National University
    • Research School of Chemistry, Australian National University

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• Spin Polarization Resolved Energetics of a Quasi One Dimensional Electron Gas

  ORAL

  March 6, 2007, 10:27 AM – March 6, 2007, 10:39 AM

  Authors

  • Luke Shulenburger

    • University of Illinois at Urbana-Champaign

  • Michele Casula

    • University of Illinois at Urbana-Champaign
    • Department of Physics, University of Illinois, Urbana-Champaign

  • Richard Martin

    • University of Illinois at Urbana-Champaign

  • Gaetano Senatore

    • Dipartimento di Fisica Teorica dell Universita di Trieste, and INFM-CNR Democritos

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• Electronic Counting Rules for the Stability of Metal-Silicon Clusters

  ORAL

  March 6, 2007, 10:39 AM – March 6, 2007, 10:51 AM

  Authors

  • Jose Ulises Reveles

    • Department of Physics, Virginia Commonwealth University, Richmond, VA. 23284-2000, USA

  • Shiv N. Khanna

    • Virginia Commonwealth University
    • Department of Physics, Virginia Commonwealth University, Richmond, VA. 23284-2000, USA

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• Compact Representations of Kohn-Sham Invariant Subspaces

  ORAL

  March 6, 2007, 10:51 AM – March 6, 2007, 11:03 AM

  Authors

  • Francois Gygi

    • University of California Davis
    • UC Davis
    • University of California, Davis
    • University of California Davis, Davis CA 95616

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• Density Functional Theory in Transition Metal Chemistry: A Self-Consistent Hubbard U approach

  ORAL

  March 6, 2007, 11:03 AM – March 6, 2007, 11:15 AM

  Authors

  • Heather Kulik

    • Massachusetts Institute of Technology

  • Matteo Cococcioni

    • University of Minnesota

  • Nicola Marzari

    • Massachusetts Institute of Technology
    • MIT
    • Department of Materials Science and Engineering, MIT
    • DMSE, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, MIT, Cambridge, MA, USA
    • DMSE-MIT

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• Linear Scaling First-Principles DFT Calculations with Grid-based Adaptive Orbitals

  ORAL

  March 6, 2007, 11:15 AM – March 6, 2007, 11:27 AM

  Authors

  • Jean-Luc Fattebert

    • Lawrence Livermore National Laboratory

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• How localized is ``local?'' Efficiency vs. accuracy of $O(N)$ domain decomposition in local orbital based all-electron electronic structure theory

  ORAL

  March 6, 2007, 11:27 AM – March 6, 2007, 11:39 AM

  Authors

  • Vile Havu

    • Fritz-Haber Institut der MPG

  • Volker Blum

    • Fritz-Haber Institut der MPG
    • Fritz-Haber-Institut

  • M. Scheffler

    • Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
    • Fritz-Haber-Institut der MPG, D-14195 Berlin, Germany
    • Fritz-Haber Institut der MPG
    • Fritz-Haber-Institute, Berlin, Germany

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• Bonding in elemental boron: a view from electronic structure calculations using maximally localized Wannier functions

  ORAL

  March 6, 2007, 11:39 AM – March 6, 2007, 11:51 AM

  Authors

  • Tadashi Ogitsu

    • Lawrence Livermore National Laboratory

  • Francois Gygi

    • University of California Davis
    • UC Davis
    • University of California, Davis
    • University of California Davis, Davis CA 95616

  • John Reed

    • Lawrence Livermore National Laboratory

  • Eric Schwegler

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore National Lab
    • LLNL, Livermore, CA

  • Giulia Galli

    • Department of Chemistry, University of California, Davis, CA, 95616
    • Department of Chemistry, University of California, Davis
    • UC Davis
    • University of California, Davis
    • University of California, Davis, CA
    • University of California at Davis
    • Lawrence Livermore National Laboratory

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• Structural distortions in AlF$_3$ derived using density functional methods

  ORAL

  March 6, 2007, 11:51 AM – March 6, 2007, 12:03 PM

  Authors

  • L. L. Boyer

    • Center for Computational Materials Science, Naval Research Laboratory

  • M. J. Mehl

    • Naval Research Laboratory
    • Center for Computational Materials Science, Naval Research Laboratory

  • Daniel Finkenstadt

    • Naval Research Laboratory
    • Center for Computational Materials Science, Naval Research Laboratory

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• Quantum Monte Carlo studies of transition metal atoms and molecules

  ORAL

  March 6, 2007, 12:03 PM – March 6, 2007, 12:15 PM

  Authors

  • Ryo Maezono

    • Computational Materials Science Center, National Institute for Materials Science, Japan

  • Lucas K. Wagner

    • North Carolina State University

  • Michal Bajdich

    • Center for High Performance Simulation, Department of Physics, North Carolina State University, Raleigh, NC 27695
    • North Carolina State University

  • Jindrich Kolorenc

    • North Carolina State University, Raleigh, NC
    • North Carolina State University

  • Lubos Mitas

    • Center for High Performance Simulation, Department of Physics, North Carolina State University, Raleigh, NC 27695
    • North Carolina State University

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