Recent Advances in Density Functional Theory III

Presentations

• Insight into Structural Phase Transitions from Density Functional Theory

  COFFEE_KLATCH · Invited

  March 4, 2014, 11:15 AM – March 4, 2014, 11:51 AM

  Authors

  • Adrienn Ruzsinszky

    • Temple University

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• New ways of computing effective potentials for orbital-dependent functionals

  ORAL

  March 4, 2014, 11:51 AM – March 4, 2014, 12:03 PM

  Authors

  • Viktor Staroverov

    • University of Western Ontario
    • The University of Western Ontario
    • University of Western Ontario (Canada)

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• Rationalization of Hubbard U in CeOx from first principles: Unveiling the role of local structure in screening

  ORAL

  March 4, 2014, 12:03 PM – March 4, 2014, 12:15 PM

  Authors

  • Deyu Lu

    • Center for Functional Nanomaterials, Brookhaven National Laboratory

  • Ping Liu

    • Center for Functional Nanomaterials, Brookhaven National Laboratory

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• Adiabatic Connection and Virial Theorem for Ensemble Density Functional Theory

  ORAL

  March 4, 2014, 12:15 PM – March 4, 2014, 12:27 PM

  Authors

  • Aurora Pribram-Jones

    • University of California, Irvine
    • Department of Chemistry, University of California, Irvine, CA 92697
    • University of California - Irvine

  • Zeng-hui Yang

    • Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211

  • Carsten Ullrich

    • Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211

  • Richard Needs

    • Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom

  • Kieron Burke

    • Departments of Physics and Chemistry, University of California, Irvine, CA 92697

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• Hybrid Density Functionals Tuned towards Fulfillment of Fundamental DFT Conditions

  COFFEE_KLATCH · Invited

  March 4, 2014, 12:27 PM – March 4, 2014, 1:03 PM

  Authors

  • Matthias Scheffler

    • Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin-Dahlem, Germany
    • Fritz-Haber-Institut der MPG, Berlin

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• Performance of optimally-tuned range-separated hybrid functionals in predicting molecular valence-electron spectra

  ORAL

  March 4, 2014, 1:03 PM – March 4, 2014, 1:15 PM

  Authors

  • David A. Egger

    • Institute of Solid State Physics, Graz University of Technology, 8010 Graz, Austria
    • Weizmann Institute of Science, Israel and Graz University of Technology, Austria

  • Shira Weissman

    • Weizmann Institute of Science, Israel

  • Sivan Refaely-Abramson

    • Weizmann Institute of Science, Israel

  • Sahar Sharifzadeh

    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Matthias Dauth

    • University of Bayreuth, Germany

  • Roi Baer

    • Hebrew University of Jerusalem, Israel

  • Stephan Kuemmel

    • University of Bayreuth, Germany

  • Jeffrey B. Neaton

    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Egbert Zojer

    • Graz University of Technology, Austria

  • Leeor Kronik

    • Weizmann Institute of Science, Israel

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• Electronic structure of CuPc from an optimally-tuned range-separated hybrid functional

  ORAL

  March 4, 2014, 1:15 PM – March 4, 2014, 1:27 PM

  Authors

  • Shira Weissman

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel

  • Sivan Refaely-Abramson

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, Israel

  • David A. Egger

    • Institute of Solid State Physics, Graz University of Technology, 8010 Graz, Austria
    • Weizmann Institute of Science, Israel and Graz University of Technology, Austria

  • Egbert Zojer

    • Institute of Solid State Physics, Graz University of Technology, 8010 Graz, Austria

  • Leeor Kronik

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science, Israel
    • Dept. Materials and Interfaces, Weizmann Institute
    • Weizmann Institute of Science
    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Dept. of Materials and Interfaces, Weizmann Institute of Science, Rehovot 7610001
    • Department of Materials and Interfaces, Weizmann Institute of Science, Israel

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• Kinetic and Hole Contributions to the Exact TDDFT Correlation Potential

  ORAL

  March 4, 2014, 1:27 PM – March 4, 2014, 1:39 PM

  Authors

  • Kai Luo

    • Hunter College and CUNY Graduate Center
    • CUNY-Graduate Ctr

  • Johanna Fuks

    • Hunter College and CUNY Graduate Center
    • CUNY-Graduate Ctr and Hunter College

  • Ernesto Sandoval

    • Hunter College and CUNY Graduate Center
    • CUNY-Hunter College

  • Peter Elliott

    • Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Germany)
    • Max-Planck Institute for Microstructure Physics
    • Max Planck Institute for Microstructure Physics

  • Neepa Maitra

    • Hunter College and CUNY Graduate Center
    • Hunter College
    • Hunter College and the City University of New York
    • CUNY-Graduate Ctr and Hunter College

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• First-Principles Studies of the Excited States and Optical Properties of Xanthene Derivative Chromophores

  ORAL

  March 4, 2014, 1:39 PM – March 4, 2014, 1:51 PM

  Authors

  • Samia Hamed

    • UC Berkeley Department of Chemistry

  • Sahar Sharifzadeh

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, LBNL
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Molecular Foundry at LBNL
    • Lawrence Berkeley Natl Lab

  • Jeffery B. Neaton

    • Department of Physics, UC-Berkeley; Molecular Foundry, LBNL
    • Molecular Foundry, LBNL, Department of Physics, UC Berkeley
    • Molecular Foundry, LBNL and Dept. Physics, UC Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory and Department of Physics, University of California, Berkeley
    • UC Berkeley, Dept of Physics; Materials Science Division, LBNL
    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, UC-Berkeley
    • The Molecular Foundry, LBNL; Dept. of Physics, University of California, Berkeley
    • Lawrence Berkeley National Laboratory
    • UC Berkeley Department of Physics
    • Lawrence Berkeley Natl Lab and Department of Physics, UC-Berkeley
    • Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab

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• Exact Factorization of the Electron-Nuclear Wavefunction: Exact Electronic Potentials in Coupled Electron-Ion Dynamics

  ORAL

  March 4, 2014, 1:51 PM – March 4, 2014, 2:03 PM

  Authors

  • Yasumitsu Suzuki

    • Max Planck Institute of Microstructure Physics

  • Ali Abedi

    • Max Planck Institute of Microstructure Physics

  • Neepa Maitra

    • Hunter College and CUNY Graduate Center
    • Hunter College
    • Hunter College and the City University of New York
    • CUNY-Graduate Ctr and Hunter College

  • Koichi Yamashita

    • Department of Chemical System Engineering, School of Engineering, The University of Tokyo
    • The University of Tokyo, JST CREST
    • The University of Tokyo

  • E.K.U. Gross

    • Max Planck Institute of Microstructure Physics
    • Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Germany)

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• ABSTRACT WITHDRAWN

  March 4, 2014, 2:03 PM – March 4, 2014, 2:15 PM

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