DFT, Embedding, and, Beyond (ES1)

FOCUS · C31

Presentations

  • Polaron Modulated Electronic Structures of Doped La<sub>2</sub>CuO<sub>4</sub> by Self-Interaction Corrected Density Funcional Theory Approach

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    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)

    View abstract →

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

    ORAL

    –

    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

    View abstract →

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

    Invited

    –

    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

    View abstract →