Density Functional Theory in Chemical Physics: High-throughput DFT, Exotic Materials and Machine Learning

FOCUS · G39 · ID: 2154552

Presentations

  • Density functionals for high-throughput materials discovery

    ORAL · Invited

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    Presenters

    • Aaron D Kaplan

      LBL, Materials Project, Lawrence Berkeley National Laboratory, Temple University, Lawrence Berkeley National Laboratory

    Authors

    • Aaron D Kaplan

      LBL, Materials Project, Lawrence Berkeley National Laboratory, Temple University, Lawrence Berkeley National Laboratory

    View abstract →

  • Revisiting NaNbO<sub>3</sub> structural phase diagram through first principles studies

    ORAL

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    Publication: [1] S. K. Mishra et al. "Phase stability and structural temperature dependence in sodium niobate: A high-resolution powder
    neutron diffraction study". In: Phys. Rev. B 83 (13 Apr. 2011), p. 134105. doi: 10.1103/PhysRevB.83.134105. url:
    https://link.aps.org/doi/10.1103/PhysRevB.83.134105.
    [2] Jong Hoon Jung et al. "Lead-free NaNbO3 nanowires for a high output piezoelectric nanogenerator". In: ACS nano 5.12
    (2011), pp. 10041–10046.
    [3] Yali Yang et al. "Understanding and revisiting the most complex perovskite system via atomistic simulations". In:
    Physical Review B 97.17 (2018), p. 174106.
    [4] Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew. "Strongly Constrained and Appropriately Normed Semilocal
    Density Functional". In: Phys. Rev. Lett. 115 (3 July 2015), p. 036402. doi: 10.1103/PhysRevLett.115.036402. url:
    https://link.aps.org/doi/10.1103/PhysRevLett.115.036402.
    [5] James W Furness et al. "Accurate and numerically efficient r2SCAN meta-generalized gradient approximation". In: The
    journal of physical chemistry letters 11.19 (2020), pp. 8208–8215.

    Presenters

    • Jorge D Vega Bazantes

      Tulane University

    Authors

    • Jorge D Vega Bazantes

      Tulane University

    • Ruiqi Zhang

      Tulane Univeristy, Tulane University

    • Yali Yang

      University of Science and Technology Beijing

    • Laurent Bellaiche

      University of Arkansas

    • Jianwei Sun

      Tulane, Tulane University

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  • Extending QEDFT electron-photon exchange-correlation functionals for materials

    ORAL

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    Presenters

    • Leonardo dos Anjos Cunha

      Center for Computational Quantum Chemistry, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute

    Authors

    • Leonardo dos Anjos Cunha

      Center for Computational Quantum Chemistry, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute

    • Johannes Flick

      City College of New York; The Graduate Center, City University of New York; Center for Computational Quantum Physics, Flatiron Institute, City College of New York, Center for Computational Quantum Physics, Flatiron Institute, City College of New York - Flatiron Institute

    • Angel Rubio

      Max Planck Institute for the Structure & Dynamics of Matter, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Institute for the Structure &, Max Planck Institute for the Structure & Dynamics of Matter; Center for Computational Quantum Physics, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute, Max Planck Institute for the Structure and Dynamics of Matter - Flatiron Institute, Max Planck Institute for Structure and Dynamics of Matter

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  • Explorations and discoveries of complex materials with novel properties using advanced density functional theory

    ORAL · Invited

    –

    Presenters

    • Ruiqi Zhang

      Tulane Univeristy, Tulane University

    Authors

    • Ruiqi Zhang

      Tulane Univeristy, Tulane University

    • Jianwei Sun

      Tulane, Tulane University

    • Arun Bansil

      Northeastern University

    • Robert S Markiewicz

      Northeastern University

    • Bernardo Barbiellini

      LTU

    • Christopher A Lane

      Los Alamos National Laboratory

    • Bahadur Singh

      Tata Institute of Fundamental Research Mumbai, Tata Institute of Fundamental Research, Mumbai, India, Tata Institute of Fundamental Research

    • James W Furness

      Tulane Univ

    • Johannes S Nokelainen

      Northeastern University

    • Jamin D Kidd

      Tulane University

    View abstract →

  • Characterization of the Hydrogen-Bond Network in High-Pressure Water by Deep Potential Molecular Dynamics

    ORAL

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    Publication: Renxi Liu and Mohan Chen*. Characterization of the Hydrogen-Bond Network in High-Pressure Water by Deep Potential Molecular Dynamics. Journal of Chemical Theory and Computation 2023 19 (16), 5602-5608.

    Presenters

    • Renxi Liu

      Peking University

    Authors

    • Renxi Liu

      Peking University

    • Mohan Chen

      HEDPS, CAPT, College of Engineering and School of Physics, Peking University, Beijing 100871, Peking University, Peking Univ, Peking Unversity

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  • Computational Studies on a Metal Organic Coordination network: a potential multi qubit-platform

    ORAL

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    Presenters

    • Maria C Urdaniz

      IBS -Center for Quantum Nanoscience

    Authors

    • Maria C Urdaniz

      IBS -Center for Quantum Nanoscience

    • Dominik Lungerich

      Yonsei University

    • Dasom Choi

      QNS- IBS- Ewha Womans University

    • Serim Jeon

      QNS-IBS-Ewha Womas University

    • Stefano Reale

      IBS Center for Quantum Nanoscience

    • Massine Kelai

      IBS -Center for Quantum Nanoscience

    • Caroline Hommel

      IBS -Center for Quantum Nanoscience

    • Lukas Spree

      IBS -Center for Quantum Nanoscience

    • Fabio Donati

      IBS -Center for Quantum Nanoscience

    • Luciano Colazzo

      IBS -Center for Quantum Nanoscience

    • Christoph Wolf

      IBS -Center for Quantum Nanoscience, Center for Quantum Nanoscience

    View abstract →