DFT, Embedding, and, Beyond (ES1)

Presentations

• Projection-based quantum embedding for periodic systems

  Invited

  March 4, 2019, 2:30 PM – March 4, 2019, 3:06 PM

  Presenters

  • Jason Goodpaster

    • Department of Chemistry, University of Minnesota, Twin Cities
    • University of Minnesota

  Authors

  • Jason Goodpaster

    • Department of Chemistry, University of Minnesota, Twin Cities
    • University of Minnesota

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• Density Matrix Embedding Theory for Strongly Correlated Solids

  ORAL

  March 4, 2019, 3:06 PM – March 4, 2019, 3:18 PM

  Presenters

  • Hung Pham

    • University of Minnesota

  Authors

  • Hung Pham

    • University of Minnesota

  • Laura Gagliardi

    • Chemistry, University of Minnesota
    • University of Minnesota
    • Department of chemistry, University of Minnesota

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• Embedded cluster density approximation for exchange-correlation energy: a natural extension of the local density approximation

  ORAL

  March 4, 2019, 3:18 PM – March 4, 2019, 3:30 PM

  Presenters

  • Chen Huang

    • Department of Scientific Computing, Florida State University

  Authors

  • Chen Huang

    • Department of Scientific Computing, Florida State University

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• Polaron Modulated Electronic Structures of Doped La₂CuO₄ by Self-Interaction Corrected Density Funcional Theory Approach

  ORAL

  March 4, 2019, 3:30 PM – March 4, 2019, 3:42 PM

  Presenters

  • Qiushi Yao

    • Department of Physics, Southern University of Science and Technology

  Authors

  • Qiushi Yao

    • Department of Physics, Southern University of Science and Technology

  • Qihang Liu

    • Southern University of Science and Technology, China
    • Department of Physics, Southern University of Science and Technology

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• Head-to-head comparison of spectral properties of transition-metal oxides using DFT and beyond-DFT methods

  ORAL

  March 4, 2019, 3:42 PM – March 4, 2019, 3:54 PM

  Presenters

  • Subhasish Mandal

    • Rutgers University, New Brunswick
    • Rutgers University
    • Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Yale Univ

  Authors

  • Subhasish Mandal

    • Rutgers University, New Brunswick
    • Rutgers University
    • Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Yale Univ

  • G.L. Lucian Pascut

    • Rutgers University, NJ, USA & “Stefan Cel Mare” University (USV), Suceava, Romania
    • RCEM, Department of Physics and Astronomy, Rutgers U.
    • Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

  • Kristjan Haule

    • Rutgers University, New Brunswick
    • Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics, Rutgers University
    • Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

  • Karin Rabe

    • Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ-08854, USA
    • Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

  • David Vanderbilt

    • Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ-08854, USA
    • Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University, New Jersey
    • Rutgers University, USA
    • Rutgers Univ
    • Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA

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• Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

  ORAL

  March 4, 2019, 3:54 PM – March 4, 2019, 4:06 PM

  Presenters

  • Dario Rocca

    • University of Lorraine and CNRS, Nancy (France)
    • Université de Lorraine and CNRS, Nancy (France)

  Authors

  • Dario Rocca

    • University of Lorraine and CNRS, Nancy (France)
    • Université de Lorraine and CNRS, Nancy (France)

  • Anant Dixit

    • Université de Lorraine and CNRS, Nancy (France)

  • Michael Badawi

    • University of Lorraine
    • Université de Lorraine and CNRS, Nancy (France)

  • Sébastien Lebègue

    • University of Lorraine
    • Université de Lorraine and CNRS, Nancy (France)

  • Tim Gould

    • Griffith University, Nathan (Australia)

  • Tomáš Bučko

    • Comenius University and Slovak Academy of Sciences, Bratislava (Slovakia)

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• Towards a molecular-level understanding of metal-like conductivity in bacterial protein nanowires

  ORAL

  March 4, 2019, 4:06 PM – March 4, 2019, 4:18 PM

  Presenters

  • Peter Dahl

    • Yale Univ
    • Molecular Biophysics and Biochemistry, Yale Univ

  Authors

  • Peter Dahl

    • Yale Univ
    • Molecular Biophysics and Biochemistry, Yale Univ

  • Atanu Acharya

    • Yale Univ
    • Chemistry, Yale Univ

  • Sibel Ebru Yalcin

    • Yale Univ
    • Molecular Biophysics and Biochemistry, Yale Univ

  • Sophia Yi

    • Yale Univ
    • Molecular Biophysics and Biochemistry, Yale Univ

  • J. Patrick O'brien

    • Yale Univ
    • Molecular Biophysics and Biochemistry, Yale Univ

  • Victor Batista

    • Yale Univ
    • Chemistry, Yale Univ

  • Nikhil Malvankar

    • Yale Univ
    • Molecular Biophysics and Biochemistry, Yale Univ

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• A finite-field approach to performing GW calculations and solving the Bethe-Salpeter equation

  Invited

  March 4, 2019, 4:18 PM – March 4, 2019, 4:54 PM

  Presenters

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory
    • University of Chicago, Argonne National Lab
    • Institute for Molecular Engineering and Department of Chemistry, University of Chicago
    • University of Chicago and Argonne National Laboratory
    • The Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory

  Authors

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory
    • University of Chicago, Argonne National Lab
    • Institute for Molecular Engineering and Department of Chemistry, University of Chicago
    • University of Chicago and Argonne National Laboratory
    • The Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory

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