Advances in Density Functional Theory VI

Presentations

• Fast RPA and GW calculations: cubic system size scaling

  COFFEE_KLATCH · Invited

  March 16, 2016, 11:15 AM – March 16, 2016, 11:51 AM

  Authors

  • Georg Kresse

    • Faculty of Physics, Univ. Vienna
    • University of Vienna

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• Influence of {\it xc} functional on thermal-elastic properties of Ceria: A DFT-based Debye-Gr{\"u}neisen model approach

  ORAL

  March 16, 2016, 11:51 AM – March 16, 2016, 12:03 PM

  Authors

  • Ji-Hwan Lee

    • Department of Materials Science and Engineering, Yonsei University

  • Youngjoo Tak

    • Department of Materials Science and Engineering, Yonsei University

  • Taehun Lee

    • Department of Materials Science and Engineering, Yonsei University

  • Aloysius Soon

    • Department of Materials Science and Engineering, Yonsei University

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• Catalytic Effects of Oxide Surfaces on Diels-Alder Cycloaddition between Furan and Methyl Acrylate: A DFT Study.

  ORAL

  March 16, 2016, 12:03 PM – March 16, 2016, 12:15 PM

  Authors

  • Taha Salavati-fard

    • University of Delaware

  • Glen Jenness

    • University of Delaware

  • Stavros Caratzoulas

    • University of Delaware

  • Douglas Doren

    • University of Delaware

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• Role of Exchange and Correlation in Predicting Structures and Properties of Fluoride Materials

  ORAL

  March 16, 2016, 12:15 PM – March 16, 2016, 12:27 PM

  Authors

  • Nenian Charles

    • Drexel University

  • James Rondinelli

    • Northwestern University
    • Department of Materials Science and Engineering, Northwestern University, Evanston, IL60208, USA
    • Northwestern Univ
    • Department of Materials Science and Engineering, Northwestern University

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• Bond Breaking in Epoxy Systems: A Combined QM/MM Approach

  ORAL

  March 16, 2016, 12:27 PM – March 16, 2016, 12:39 PM

  Authors

  • Stephen Barr

    • UTC, Air Force Research Laboratory

  • Gary Kedziora

    • Engility Corp.
    • Engility Corp., Air Force Research Laboratory

  • Allison Ecker

    • SOCHE, Air Force Research Laboratory

  • James Moller

    • Miami University, Department of Mechanical and Manufacturing Engineering
    • Miami University

  • Rajiv Berry

    • Air Force Research Lab., Materials and Manufacturing Directorate
    • Air Force Research Laboratory

  • Tim Breitzman

    • Air Force Research Lab., Materials and Manufacturing Directorate
    • Air Force Research Laboratory

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• Bayesian Error Estimation Functionals

  COFFEE_KLATCH · Invited

  March 16, 2016, 12:39 PM – March 16, 2016, 1:15 PM

  Authors

  • Karsten W. Jacobsen

    • CAMD, Dept. of Physics, Technical University of Denmark

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• Joint Density Functional Theory for the electrode/electrolyte interface: Benchmarking liquid structure with experiment and {\it ab initio} molecular dynamics

  ORAL

  March 16, 2016, 1:15 PM – March 16, 2016, 1:27 PM

  Authors

  • Kendra Letchworth-Weaver

    • Argonne National Laboratory, Cornell University

  • Christine Umbright

    • Cornell University

  • Maria Chan

    • Argonne National Laboratory

  • Paul Fenter

    • Argonne National Laboratory

  • T. A. Arias

    • Cornell University

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• Role of Van der Waals interactions in determining the structure of liquid tellurides

  ORAL

  March 16, 2016, 1:27 PM – March 16, 2016, 1:39 PM

  Authors

  • Matthieu Micoulaut

    • Paris Sorbonne Universit\'es

  • Hugo Flores-Ruiz

    • Paris Sorbonne Universit\'es

  • Vanessa Coulet

    • Universit\'es Aix-Marseille

  • Andrea Piarristeguy

    • Université Montpellier II

  • Mark Johnson

    • Institut Laue Langevin

  • Gabriel Cuello

    • Institut Laue Langevin

  • Annie Pradel

    • Université Montpellier II

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• Ti $\alpha - \omega$ phase transformation and metastable structure, revealed by the solid-state nudged elastic band method

  ORAL

  March 16, 2016, 1:39 PM – March 16, 2016, 1:51 PM

  Authors

  • Nikolai Zarkevich

    • Ames Laboratory

  • Duane D. Johnson

    • Ames Laboratory
    • Ames Laboratory, Ames, Iowa
    • Ames Laboratory and Iowa State University
    • Ames Lab and Department of Materials Science and Engineering, Iowa State University

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• The effect of the pair correlation function on dynamic density functional theory

  ORAL

  March 16, 2016, 1:51 PM – March 16, 2016, 2:03 PM

  Authors

  • Stephen J. Tate

    • Department of Chemical Engineering, Imperial College London

  • Benjamin D. Goddard

    • School of Mathematics, University of Edinburgh

  • Grigorios A. Pavliotis

    • Department of Mathematics, Imperial College London

  • Serafim Kalliadasis

    • Department of Chemical Engineering, Imperial College London

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• Understanding the spurious DFT fractional charge in the electrochemical double layer

  ORAL

  March 16, 2016, 2:03 PM – March 16, 2016, 2:15 PM

  Authors

  • Leanne Chen

    • SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory and Stanford University

  • Michal Bajdich

    • SLAC National Accelerator Laboratory
    • SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory and Stanford University

  • Alan Luntz

    • SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory and Stanford University

  • Karen Chan

    • SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory and Stanford University

  • Jens Norskov

    • SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory and Stanford University

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