V: Theory and Computation in Chemical Physics

Presentations

• Real-Time TD-DFT Simulation of Secondary Electron Yields Under Focused Electron Beam Irradiation

  ORAL

  March 20, 2023, 3:30 PM – March 20, 2023, 3:42 PM

  Publication: 1. Lingerfelt, D. B., Ganesh, P., Jakowski, J., & Sumpter, B. G. (2020). Understanding beam-induced electronic excitations in materials. Journal of Chemical Theory and Computation, 16(2), 1200-1214.<br><br>2. Tao, L., & Scrinzi, A. (2012). Photo-electron momentum spectra from minimal volumes: the time-dependent surface flux method. New Journal of Physics, 14(1), 013021.

  Presenters

  • David B Lingerfelt

    Oak Ridge National Lab

  Authors

  • David B Lingerfelt

    Oak Ridge National Lab

  • Jacek Jakowski

    Oak Ridge National Lab

  • Panchapakesan Ganesh

    Oak Ridge National Lab

  • Bobby G Sumpter

    Oak Ridge National Laboratory, Oak Ridge National Lab, Oak Ridge National Laboratory (ORNL), Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831

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• Detection of DNA Bases Using Single-Layer Ti₃C₂MXene: Density Functional Theory Calculations

  ORAL

  March 20, 2023, 3:42 PM – March 20, 2023, 3:54 PM

  Presenters

  • Benjamin O Tayo

    University of Central Oklahoma

  Authors

  • Benjamin O Tayo

    University of Central Oklahoma

  • Michael Walkup

    University of Central Oklahoma

  • Sanjiv K Jha

    GateWay Community College

  • Chinedu E Ekuma

    Lehigh University

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• Uniaxial strain induced third-order Hall effect in graphene

  ORAL

  March 20, 2023, 3:54 PM – March 20, 2023, 4:06 PM

  Presenters

  • Hui Wang

    Singapore University of Technology and Design

  Authors

  • Hui Wang

    Singapore University of Technology and Design

  • Yue-Xin Huang

    Singapore University of Technology and Design

  • Shengyuan A Yang

    Singapore University of Technology and Design, University of Texas at Austin

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• The variational Gaussian approximation combined with high-order geometric integrators with applications to quantum tunneling and vibronic spectra

  ORAL

  March 20, 2023, 4:06 PM – March 20, 2023, 4:18 PM

  Publication: Efficient geometric integrators for the variational Gaussian approximation, Roya Moghaddasi Fereidani and Jiri Vanicek (under preparation)

  Presenters

  • Roya Moghaddasi Fereidani

    École polytechnique fédérale de Lausanne (EPFL)

  Authors

  • Roya Moghaddasi Fereidani

    École polytechnique fédérale de Lausanne (EPFL)

  • Jiri Vanicek

    Ecole Polytechnique Federale de Lausanne

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• Polaritonic Ground and Excited State Energies on Superconducting Processors

  ORAL

  March 20, 2023, 4:18 PM – March 20, 2023, 4:30 PM

  Publication: To be submitted

  Presenters

  • Mohammad H Hassan

    City College of New York

  Authors

  • Mohammad H Hassan

    City College of New York

  • Fabijan Pavosevic

    Flatiron Institute

  • Derek Wang

    IBM Quantum

  • Johannes Flick

    City College of New York, Graduate Center CUNY and Flatiron Institute, City College of New York

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• Structural Phase Transition in Bismuth Oxide due to Cooperative Pseudo Jahn Teller distortion

  ORAL

  March 20, 2023, 4:30 PM – March 20, 2023, 4:42 PM

  Presenters

  • Kelvin Dsouza

    North Carolina State University

  Authors

  • Kelvin Dsouza

    North Carolina State University

  • Daryoosh Vashaee

    North Carolina State U

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