Frontiers in Electronic Structure Theory I
FOCUS · J19
Presentations
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Post-Hartree-Fock Correlation Models
COFFEE_KLATCH · Invited
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Authors
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Axel Becke
Dalhousie University
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Resolutions of the Coulomb Operator
COFFEE_KLATCH · Invited
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Authors
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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
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Authors
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Luke Shulenburger
University of Illinois at Urbana-Champaign
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Michele Casula
University of Illinois at Urbana-Champaign, Department of Physics, University of Illinois, Urbana-Champaign
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Richard Martin
University of Illinois at Urbana-Champaign
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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
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Authors
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Jose Ulises Reveles
Department of Physics, Virginia Commonwealth University, Richmond, VA. 23284-2000, USA
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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
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Authors
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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
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Authors
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Heather Kulik
Massachusetts Institute of Technology
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Matteo Cococcioni
University of Minnesota
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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
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Authors
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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
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Authors
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Vile Havu
Fritz-Haber Institut der MPG
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Volker Blum
Fritz-Haber Institut der MPG, Fritz-Haber-Institut
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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
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Authors
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Tadashi Ogitsu
Lawrence Livermore National Laboratory
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Francois Gygi
University of California Davis, UC Davis, University of California, Davis, University of California Davis, Davis CA 95616
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John Reed
Lawrence Livermore National Laboratory
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Eric Schwegler
Lawrence Livermore National Laboratory, Lawrence Livermore National Lab, LLNL, Livermore, CA
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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
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Authors
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L. L. Boyer
Center for Computational Materials Science, Naval Research Laboratory
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M. J. Mehl
Naval Research Laboratory, Center for Computational Materials Science, Naval Research Laboratory
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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
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Authors
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Ryo Maezono
Computational Materials Science Center, National Institute for Materials Science, Japan
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Lucas K. Wagner
North Carolina State University
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Michal Bajdich
Center for High Performance Simulation, Department of Physics, North Carolina State University, Raleigh, NC 27695, North Carolina State University
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Jindrich Kolorenc
North Carolina State University, Raleigh, NC, North Carolina State University
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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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