First Principles Modeling of Excited-State Phenomena in Materials: Materials and Applications

Presentations

• Extensive benchmarking of DFT + ab initio U calculations for predicting band gaps and optical properties

  ORAL · Invited

  March 5, 2024, 4:00 PM – March 5, 2024, 4:36 PM

  Publication: [1] Kirchner-Hall N. E., Zhao W., Xiong Y., Timrov I., Dabo I., Extensive benchmarking of DFT+ calculations for predicting band gaps, Applied Sciences 11, 2395 (2021). DOI: 10.3390/app11052395
  
  [2] E. Linscott, N. Colonna, R. De Gennaro, N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, N. Marzari, koopmans: An open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals, Journal of Chemical Theory and Computation, in press (2023). DOI: 10.1021/acs.jctc.3c00652

  Presenters

  • Ismaila Dabo

    Pennsylvania State University, Penn State

  Authors

  • Ismaila Dabo

    Pennsylvania State University, Penn State

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• Nonhomogeneous ultrafast dynamics of anti- and ferromagnetic transient metallic states formation in pulse-excited monoclinic vanadium sesquioxide

  ORAL

  March 5, 2024, 4:36 PM – March 5, 2024, 4:48 PM

  Presenters

  • Volodymyr Turkowski

    University of Central Florida

  Authors

  • Volodymyr Turkowski

    University of Central Florida

  • Jia Shi

    University of Central Florida

  • Talat S Rahman

    University of Central Florida

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• Photogalvanic effect in multiferroic breathing Kagome lattice

  ORAL

  March 5, 2024, 4:48 PM – March 5, 2024, 5:00 PM

  Presenters

  • Haonan Wang

    Washington University in St. Louis

  Authors

  • Haonan Wang

    Washington University in St. Louis

  • Li Yang

    Washington University, St. Louis

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• Unraveling Optical Pico-polarization of Zinc-Blend Materials

  ORAL

  March 5, 2024, 5:00 PM – March 5, 2024, 5:12 PM

  Presenters

  • Sathwik Bharadwaj

    Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana, USA

  Authors

  • Sathwik Bharadwaj

    Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana, USA

  • Zubin Jacob

    Purdue University, Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana, USA

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• Predicting the color polymorphism of ROY using optimally-tuned screened range-separated hybrid functionals

  ORAL

  March 5, 2024, 5:12 PM – March 5, 2024, 5:24 PM

  Presenters

  • Michal Hartstein

    Weizmann Institute of Science

  Authors

  • Michal Hartstein

    Weizmann Institute of Science

  • Guy Ohad

    Weizmann Institute of Science

  • Leeor Kronik

    Weizmann Institute of Science

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• Ab Initio Design Principles for Excited-State Desorption in Heterogeneous Catalysis

  ORAL

  March 5, 2024, 5:24 PM – March 5, 2024, 5:36 PM

  Presenters

  • Aaron R Altman

    Stanford University

  Authors

  • Aaron R Altman

    Stanford University

  • Felipe H da Jornada

    Stanford University

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• Using ground-state and excited-state DFT to decipher 3d dopant defects in GaN

  ORAL

  March 5, 2024, 5:36 PM – March 5, 2024, 5:48 PM

  Presenters

  • Peter A Schultz

    Sandia National Laboratories

  Authors

  • Peter A Schultz

    Sandia National Laboratories

  • Jesse J Lutz

    Sandia National Laboratories

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• Many-body effects on the ground-state properties of monolayer 1T' WTe₂

  ORAL

  March 5, 2024, 5:48 PM – March 5, 2024, 6:00 PM

  Presenters

  • Jinyuan Wu

    Yale University

  Authors

  • Jinyuan Wu

    Yale University

  • BOWEN HOU

    Yale University

  • Diana Y Qiu

    Yale University

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• Band structure and excitonic properties of monolayer WSe₂ in an all-electron QSGW^ approach

  ORAL

  March 5, 2024, 6:00 PM – March 5, 2024, 6:12 PM

  Presenters

  • Niloufar Dadkhah

    Case Western Reserve University

  Authors

  • Niloufar Dadkhah

    Case Western Reserve University

  • Walter R L Lambrecht

    Case Western Reserve University

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• Probabilistic forecast of nonlinear dynamical systems with uncertainty quantification

  ORAL

  March 5, 2024, 6:12 PM – March 5, 2024, 6:24 PM

  Publication: Mengyang Gu, Yizi Lin, Victor Chang Lee, Diana Y. Qiu, Probabilistic forecast of nonlinear dynamical systems with uncertainty quantification, Physica D: Nonlinear Phenomena, 2023,133938, ISSN 0167-2789, https://doi.org/10.1016/j.physd.2023.133938.

  Presenters

  • Yizi Lin

    University of California, Santa Barbara

  Authors

  • Yizi Lin

    University of California, Santa Barbara

  • Mengyang Gu

    University of California, Santa Barbara

  • Diana Y Qiu

    Yale University

  • Victor C Lee

    Yale University

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• Breaking barriers: A machine learning approach to efficiently explore the free energy surface of protein-surface systems

  ORAL

  March 5, 2024, 6:24 PM – March 5, 2024, 6:36 PM

  Presenters

  • Varun Gopal

    University of Minnesota - Twin Cities

  Authors

  • Varun Gopal

    University of Minnesota - Twin Cities

  • Sapna Sarupria

    University of Minnesota

  • Salman bin Kashif

    Clemson University

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• A Novel Machine Learning Framework for More Accurate Coarse Grained Free Energy Models

  ORAL

  March 5, 2024, 6:36 PM – March 5, 2024, 6:48 PM

  Presenters

  • Blake R Duschatko

    Harvard University

  Authors

  • Blake R Duschatko

    Harvard University

  • Xiang Fu

    Massachusetts Institute of Technology MI

  • Cameron J Owen

    Harvard University

  • Yu Xie

    Harvard University

  • Albert Musaelian

    Harvard University

  • Tommi S Jaakkola

    Massachusetts Institute of Technology

  • Boris Kozinsky

    Harvard University

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• Bayesian and Equivariant Force Fields for the Description of Metals in their Bulk, Surface, and Nano-Scale Forms

  ORAL

  March 5, 2024, 6:48 PM – March 5, 2024, 7:00 PM

  Publication: C. J. Owen, N. Marcella, Y. Xie, J. Vandermause, A. I. Frenkel, R. G. Nuzzo, and B. Kozinsky, arXiv preprint arXiv:2306.00901 (2023).
  C. J. Owen, Y. Xie, A. Johansson, L. Sun, and B. Kozinsky, arXiv preprint arXiv:2308.07311 (2023).
  C. J. Owen, S. B. Torrisi, Y. Xie, S. Batzner, K. Bystrom J. Coulter, A. Musaelian, L. Sun, and B. Kozinsky, arXiv preprint arXiv:2302.12993 (2023).
  A. Johansson, Y. Xie, C. J. Owen, J. S. Lim, L. Sun, J. Vandermause, and B. Kozinsky, arXiv preprint arXiv:2204.12573 (2022).
  C. J. Owen, A. Naghdi, A. Johansson, D. Massa, S. Papanikolaou, and B. Kozinsky. In Preparation (2023).

  Presenters

  • Cameron J Owen

    Harvard University

  Authors

  • Cameron J Owen

    Harvard University

  • Anders Johansson

    Harvard University

  • Yu Xie

    Harvard University

  • Boris Kozinsky

    Harvard University

  View abstract →