Focus Session: Frontiers in Electronic Structure Theory I

Presentations

• Total and self-energies beyond LDA and GGA: exact-exchange, {\it GW} and MP2 united by numeric atom-centered orbitals

  ORAL

  March 12, 2008, 1:30 PM – March 12, 2008, 1:42 PM

  Authors

  • Xinguo Ren

    • Fritz Haber Institute, Berlin, Germany

  • Andrea Sanfilippo

    • Fritz Haber Institute, Berlin, Germany

  • Alexandre Tkatchenko

    • Fritz Haber Institute, Berlin, Germany

  • Patrick Rinke

    • Univerisity of California at Santa Babara, CA

  • Volker Blum

    • Fritz Haber Institute, Berlin, Germany

  • Karsten Reuter

    • Fritz Haber Institute, Berlin, Germany

  • Matthias Scheffler

    • Fritz Haber Institute, Berlin, Germany

  View abstract →

• Order N Implementation of Exact Exchange

  ORAL

  March 12, 2008, 1:42 PM – March 12, 2008, 1:54 PM

  Authors

  • Xifan Wu

    • Princeton University

  • Annabella Selloni

  • Roberto Car

  View abstract →

• Accurate and fast DFT calculations with the AM05 functional

  ORAL

  March 12, 2008, 1:54 PM – March 12, 2008, 2:06 PM

  Authors

  • Ann Mattsson

    • Sandia National Laboratories, Albuquerque NM 87185-1322
    • Sandia National Laboratories, Albuquerque NM 87185
    • Sandia National Laboratories

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• Beller Lectureship Talk: Exploring Exact Exchange for collinear and non-collinear magnetism

  COFFEE_KLATCH · Invited

  March 12, 2008, 2:06 PM – March 12, 2008, 2:42 PM

  Authors

  • Claudia Ambrosch-Draxl

    • University of Leoben

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• A GGA+U approach to realistic modeling of transition-metal complexes

  ORAL

  March 12, 2008, 2:42 PM – March 12, 2008, 2:54 PM

  Authors

  • Heather Kulik

    • DMSE, Massachusetts Institute of Technology

  • Nicola Marzari

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

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• Accurate description of the bonding of C$_6$H$_6$ at noble metal surfaces, using a local exchange-correlation correction scheme

  ORAL

  March 12, 2008, 2:54 PM – March 12, 2008, 3:06 PM

  Authors

  • Erik McNellis

    • Fritz-Haber-Institut der MPG

  • Karsten Reuter

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

  • Matthias Scheffler

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Fritz-Haber-Institut der MPG
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany
    • Fritz-Haber-Institut der MPG, Berlin, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany and UC Santa Barbara, USA

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• Transcorrelated method applied to covalent and ionic solids: total energy and band structure calculation

  ORAL

  March 12, 2008, 3:06 PM – March 12, 2008, 3:18 PM

  Authors

  • Keitaro Sodeyama

    • Department of Physics, University of Tokyo

  • Shinji Tsuneyuki

    • Department of Physics, University of Tokyo

  • Rei Sakuma

    • JST-CREST, AIST

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• System-averaged exchange and correlation holes in third-row atoms

  ORAL

  March 12, 2008, 3:18 PM – March 12, 2008, 3:30 PM

  Authors

  • Antonio C. Cancio

    • Ball State University

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• RPA Correlation Energy in ACFD Formalism with Thomas-Fermi-von Weizs\"{a}cker Approximation

  ORAL

  March 12, 2008, 3:30 PM – March 12, 2008, 3:42 PM

  Authors

  • Viet Huy Nguyen

    • Intl School for Adv Studies (SISSA), Trieste Italy

  • Stefano de Gironcoli

    • Intl School for Adv Studies (SISSA), Trieste Italy
    • SISSA and DEMOCRITOS

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• Generalized density functional theory for effective potentials in many-body electronic structure

  ORAL

  March 12, 2008, 3:42 PM – March 12, 2008, 3:54 PM

  Authors

  • F.A. Reboredo

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • P.R.C. Kent

    • Oak Ridge National Laboratory

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• Towards QMC benchmarks for large scale dispersive interactions

  ORAL

  March 12, 2008, 3:54 PM – March 12, 2008, 4:06 PM

  Authors

  • Jonathan L DuBois

  • Randolph Q. Hood

  • Sebastien Hamel

  • Eric R. Schwegler

  View abstract →

• Real or artifactual symmetry breaking in BNB: A fixed-node diffusion Monte Carlo study

  ORAL

  March 12, 2008, 4:06 PM – March 12, 2008, 4:18 PM

  Authors

  • Wissam A. Al-Saidi

    • Cornell University

  • Cyrus Umrigar

    • Cornell University

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• Potential Energy Curves and Excited States of the C$_2$ Molecule by Auxiliary-Field Quantum Monte Carlo (AFQMC)

  ORAL

  March 12, 2008, 4:18 PM – March 12, 2008, 4:30 PM

  Authors

  • Wirawan Purwanto

    • College of William and Mary

  • Henry Krakauer

    • College of William and Mary

  • Shiwei Zhang

    • College of William and Mary

  • Wissam Al-Saidi

    • Cornell University

  View abstract →