Electronic Structure II

Presentations

• Spectral element solution of the Kohn-Sham atom

  ORAL

  March 22, 2011, 8:00 AM – March 22, 2011, 8:12 AM

  Authors

  • Kristopher Andersen

    • High Performance Technologies, Inc / Naval Research Laboratory

  • Noam Bernstein

    • Naval Research Laboratory

  • John Pask

    • Lawrence Livermore National Laboratory

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• Ab initio calculations of optical absorption spectra: Solution of the Bethe-Salpeter equation within density matrix perturbation theory

  ORAL

  March 22, 2011, 8:12 AM – March 22, 2011, 8:24 AM

  Authors

  • Dario Rocca

    • UC Davis
    • University of California-Davis
    • Department of Chemistry, University of California, Davis

  • Deyu Lu

    • Brookhaven National Laboratory
    • Center for Functional Nanomaterials, Brookhaven National Laboratory

  • Viet Huy Nguyen

    • University of California-Davis
    • UC Davis
    • University of California, Davis, USA

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA
    • Department of Chemistry \& Department of Physics, Unversity of California, Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • UC Davis
    • University of California-Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Univeristy of California, Davis
    • University of California Davis, Davis, CA95616
    • University of California, Davis, USA

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• Ab-initio calculations of absorption spectra of nanowires by solving the Bethe-Salpeter Equation

  ORAL

  March 22, 2011, 8:24 AM – March 22, 2011, 8:36 AM

  Authors

  • Yuan Ping

    • Department of Chemistry, University of California, Davis

  • Dario Rocca

    • UC Davis
    • University of California-Davis
    • Department of Chemistry, University of California, Davis

  • Deyu Lu

    • Brookhaven National Laboratory
    • Center for Functional Nanomaterials, Brookhaven National Laboratory

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA
    • Department of Chemistry \& Department of Physics, Unversity of California, Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • UC Davis
    • University of California-Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Univeristy of California, Davis
    • University of California Davis, Davis, CA95616
    • University of California, Davis, USA

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• Efficient GW calculations using eigenvalue-eigenvector decomposition of the dielectric matrix

  ORAL

  March 22, 2011, 8:36 AM – March 22, 2011, 8:48 AM

  Authors

  • Viet Huy Nguyen

    • University of California-Davis
    • UC Davis
    • University of California, Davis, USA

  • T. Anh Pham

    • Department of Chemistry, UC Davis
    • University of California-Davis

  • Dario Rocca

    • UC Davis
    • University of California-Davis
    • Department of Chemistry, University of California, Davis

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA
    • Department of Chemistry \& Department of Physics, Unversity of California, Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • UC Davis
    • University of California-Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Univeristy of California, Davis
    • University of California Davis, Davis, CA95616
    • University of California, Davis, USA

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• A TDLDA+U approach on strongly hybridized Frenkel excitons in Mott insulators and implications to TDDFT and GW+BSE

  ORAL

  March 22, 2011, 8:48 AM – March 22, 2011, 9:00 AM

  Authors

  • Chi-Cheng Lee

    • Academia Sinica, Taiwan

  • H.C. Hsueh

    • Tamkang University, Taiwan

  • Wei Ku

    • Brookhaven National Laboratory
    • Brookhaven National Laboratory; Stony Brook University

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• Level alignment at covalently bonded metal-organic interfaces within the GW approximation

  ORAL

  March 22, 2011, 9:00 AM – March 22, 2011, 9:12 AM

  Authors

  • Jeffrey B. Neaton

    • Molecular Foundry, LBNL
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Isaac Tamblyn

    • Molecular Foundry, LBNL
    • Lawrence Berkeley National Laboratory

  • Su Ying Quek

    • Institute of High Performance Computing (IHPC) and Physics and Applied Physics in Nanyang Technological University

  • Stanimir Bonev

    • LLNL and Dalhousie University

  • Pierre Darancet

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, LBNL

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• GW approach to degenerate systems

  ORAL

  March 22, 2011, 9:12 AM – March 22, 2011, 9:24 AM

  Authors

  • Johannes Lischner

    • UC Berkeley

  • Jack Deslippe

    • University of California-Berkeley and Lawrence Berkeley National Lab
    • UC Berkeley

  • Steven G. Louie

    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley, and Materials Sciences Division, Lawrence Berkeley National Lab
    • UC Berkeley
    • Department of Physics, U. C. Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California-Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley
    • Phys Dept. UC Berkeley
    • Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • University of California at Berkeley and Lawrence Berkeley National Lab

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• Ab-initio theory of spin fluctuations in magnets

  ORAL

  March 22, 2011, 9:24 AM – March 22, 2011, 9:36 AM

  Authors

  • Vladimir Antropov

    • Ames Laboratory

  • Liqin Ke

    • Ames Laboratory

  • Mark van Schilfgaarde

    • Arizona State University

  • Mikhael Katsnelson

    • Radboud University of Nijmegen

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• A GW-based many-body perturbation theory approach for investigating materials with strong spin-orbit coupling

  ORAL

  March 22, 2011, 9:36 AM – March 22, 2011, 9:48 AM

  Authors

  • Bradford Barker

  • Jack Deslippe

  • Oleg Yazyev

  • Steven Louie

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• Self-consistent band-structure calculations at GW quality and DFT expense

  ORAL

  March 22, 2011, 9:48 AM – March 22, 2011, 10:00 AM

  Authors

  • Stephan Lany

  • P. Graf

  • M. d'Avezac

  • A. Zunger

    • Natl. Renewable Energy Lab., CO

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• The sc-COHSEX+GW and the static off-diagonal GW approaches to quasiparticle wavefunctions and energies

  ORAL

  March 22, 2011, 10:00 AM – March 22, 2011, 10:12 AM

  Authors

  • Jack Deslippe

    • University of California, Berkeley / Lawrence Berkeley National Lab
    • Phys Dept. UC Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab

  • Manish Jain

    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Georgy Samsonidze

    • University of California at Berkeley and Lawrence Berkeley National Lab

  • Marvin L. Cohen

    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • University of California Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory

  • Steven G. Louie

    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley, and Materials Sciences Division, Lawrence Berkeley National Lab
    • UC Berkeley
    • Department of Physics, U. C. Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California-Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley
    • Phys Dept. UC Berkeley
    • Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • University of California at Berkeley and Lawrence Berkeley National Lab

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• Constructing unoccupied states for G$_0$W$_0$ quasiparticle calculations from plane-waves

  ORAL

  March 22, 2011, 10:12 AM – March 22, 2011, 10:24 AM

  Authors

  • Georgy Samsonidze

    • University of California at Berkeley and Lawrence Berkeley National Lab

  • Manish Jain

    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Jack Deslippe

    • University of California-Berkeley and Lawrence Berkeley National Lab
    • UC Berkeley

  • Marvin L. Cohen

    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • University of California Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory

  • Steven G. Louie

    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley, and Materials Sciences Division, Lawrence Berkeley National Lab
    • UC Berkeley
    • Department of Physics, U. C. Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California-Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley
    • Phys Dept. UC Berkeley
    • Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • University of California at Berkeley and Lawrence Berkeley National Lab

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• On-site screened Coulomb interactions for localized electrons in transition metal oxides and defect systems

  ORAL

  March 22, 2011, 10:24 AM – March 22, 2011, 10:36 AM

  Authors

  • Bi-Ching Shih

    • Department of Physics, University at Buffalo, State University of New York

  • Peihong Zhang

    • Department of Physics, University at Buffalo, State University of New Your

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• Optimizing Generalized Norm-Conserving Pseudopotentials

  ORAL

  March 22, 2011, 10:36 AM – March 22, 2011, 10:48 AM

  Authors

  • D.R. Hamann

    • Dept. of Physics \& Astronomy, Rutgers University

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• Development of a Semi-empirical Hamiltonian for Phosphorus for Quantum Mechanics Based Simulations of Phosphorous-based Nanostructures

  ORAL

  March 22, 2011, 10:48 AM – March 22, 2011, 11:00 AM

  Authors

  • Paul Tandy

    • University of Louisville

  • Christopher Leahy

    • University of Louisville

  • Ming Yu

    • University of Louisville

  • C.S. Jayanthi

    • University of Louisville

  • S.Y. Wu

    • University of Louisville

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