Focus Session: Frontiers in Electronic Structure Theory III

Presentations

• A New View of the Kondo Effect from an Ab Initio Embedded Configuration Interaction Theory

  COFFEE_KLATCH · Invited

  March 7, 2007, 6:00 AM – March 7, 2007, 6:36 AM

  Authors

  • Emily Carter

    • Princeton University

  View abstract →

• First-principles calculations of nanoscale capacitors at finite bias potential

  COFFEE_KLATCH · Invited

  March 7, 2007, 6:36 AM – March 7, 2007, 7:12 AM

  Authors

  • Massimiliano Stengel

    • U.C. Santa Barbara
    • UC Santa Barbara
    • Materials Department, University of California, Santa Barbara

  View abstract →

• \textit{Ab Initio} Quantum Simulations of Liquid Water

  ORAL

  March 7, 2007, 7:12 AM – March 7, 2007, 7:24 AM

  Authors

  • John Gergely

    • University of Illinois Urbana - Champaign

  • David Ceperley

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

  • Francois Gygi

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

  View abstract →

• Adaptive multilevel Finite Element Method for Solving the Electronic Schr\"{o}dinger Equation

  ORAL

  March 7, 2007, 7:24 AM – March 7, 2007, 7:36 AM

  Authors

  • Eric Bylaska

    • PNNL

  • Mike Holst

    • UCSD

  • John Weare

    • UCSD

  View abstract →

• GW calculations of large model structures

  ORAL

  March 7, 2007, 7:36 AM – March 7, 2007, 7:48 AM

  Authors

  • Paolo Umari

    • DEMOCRITOS, Elettra Theory Group, Trieste Italy
    • INFM Democritos

  • Stefano Baroni

    • DEMOCRITOS, Elettra Theory Group, Trieste Italy

  View abstract →

• Toward an accurate and practical description of Xe/Cu(111) physisorption

  ORAL

  March 7, 2007, 7:48 AM – March 7, 2007, 8:00 AM

  Authors

  • Garold Murdachaew

    • SISSA

  • Stefano de Gironcoli

    • SISSA, Trieste, Italy
    • SISSA -- Scuola Internazionale Superiore di Studi Avanzati and CNR--INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy
    • SISSA and DEMOCRITOS

  • Patrick Huang

    • Princeton University

  • Emily Carter

    • Princeton University

  • Giacinto Scoles

    • SISSA and Princeton University

  View abstract →

• Boundary Conditions for States with Maximally Broken Time-Reversal Symmetry

  ORAL

  March 7, 2007, 8:00 AM – March 7, 2007, 8:12 AM

  Authors

  • Roger Haydock

    • University of Oregon

  • C.M.M. Nex

    • University of Oregon

  View abstract →

• Importance of second neighborhood ensembles on PdAu bimetallic surfaces

  ORAL

  March 7, 2007, 8:12 AM – March 7, 2007, 8:24 AM

  Authors

  • Dingwang Yuan

  • Ruqian Wu

  • Xingao Gong

  View abstract →

• Dielectric function by FLAPW method.

  ORAL

  March 7, 2007, 8:24 AM – March 7, 2007, 8:36 AM

  Authors

  • Tatsuya Shishidou

    • Hiroshima University

  • Tamio Oguchi

    • Hiroshima University

  View abstract →

• State-of-the Art Procedure for the Calculation of Quartic Force Fields: Application to HO$_{2}^{+}$

  ORAL

  March 7, 2007, 8:36 AM – March 7, 2007, 8:48 AM

  Authors

  • Timothy Lee

    • NASA Ames Research Center

  • Xinchuan Huang

    • NASA Ames Research Center

  View abstract →

• A Correct, Density Functional Description of Semiconductors

  ORAL

  March 7, 2007, 8:48 AM – March 7, 2007, 9:00 AM

  Authors

  • D. Bagayoko

    • Southern University and A\&M College
    • Southern University and A \& M College

  • G.L. Zhao

    • Southern University and A\&M College
    • Southern University and A \& M College

  • L. Franklin

    • Southern University and A\&M College

  • H. Jin

    • Southern University and A\&M College

  View abstract →