Excited State V: real time TDDFT

Presentations

• Exact-factorization-based methods for coupled electrons, ions, and photons.

  ORAL · Invited

  March 17, 2022, 12:30 PM – March 17, 2022, 1:06 PM

  Presenters

  • Neepa T Maitra

    Rutgers University - Newark

  Authors

  • Neepa T Maitra

    Rutgers University - Newark

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• A novel Transition-Based Constrained DFT (TCDFT) for the Robust and Reliable Treatment of Pure and Mixed Excitations in Molecular Systems.

  ORAL

  March 17, 2022, 1:06 PM – March 17, 2022, 1:18 PM

  Publication: -Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems. <br>M Stella, K Thapa, L Genovese, LE Ratcliff - arXiv:2106.01142, 2021. https://arxiv.org/abs/2106.01142

  Presenters

  • Martina Stella

    Imperial College London

  Authors

  • Martina Stella

    Imperial College London

  • Laura E Ratcliff

    Imperial College London

  • Luigi Genovese

    CEA, Grenoble

  • Kritam Thapa

    Imperial College London

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• Cumulative Surface Hopping: Faster and More Reproducible

  ORAL

  March 17, 2022, 1:18 PM – March 17, 2022, 1:30 PM

  Presenters

  • Shane M Parker

    University of California, Irvine, Case Western Reserve University

  Authors

  • Colin Schiltz

    University of California Irvine

  • Shane M Parker

    University of California, Irvine, Case Western Reserve University

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• Fast all-electron real-time TDDFT calculations for electronic stopping power

  ORAL

  March 17, 2022, 1:30 PM – March 17, 2022, 1:42 PM

  Publication: [1] N. E. Koval, F. Da Pieve and E. Artacho, Royal Society Open Science (2020)<br>[2] www.molgw.org<br>[3] I. Maliyov, J-P. Crocombette, F. Bruneval, Phys. Rev. B 101, 035136 (2020)<br>[4] X. Qi, F. Bruneval, I. Maliyov, Ab initioprediction of a negative Barkas coefficient for slow protons and antiprotons, submitted (2021)

  Presenters

  • Xixi Qi

    CEA-Saclay

  Authors

  • Xixi Qi

    CEA-Saclay

  • Ivan Maliyov

    Caltech

  • Jean-Paul Crocombette

    CEA-Saclay

  • Fabien Bruneval

    CEA-Saclay

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• On stationary solutions for the electronic stopping of projectiles in solids

  ORAL

  March 17, 2022, 1:42 PM – March 17, 2022, 1:54 PM

  Presenters

  • Marjan Famili

    Univ of Cambridge

  Authors

  • Marjan Famili

    Univ of Cambridge

  • Emilio Artacho

    U. Cambridge, Ikerbasque, Nanogune, DIPC, Univ of Cambridge

  • Jessica Halliday

    University of Cambridge

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• First-Principles Methods for Simulating Inelastic Scattering of High Energy Electron Beams by Materials

  ORAL

  March 17, 2022, 1:54 PM – March 17, 2022, 2:06 PM

  Publication: Lingerfelt, D. B., Yu, T., Yoshimura, A., Ganesh, P., Jakowski, J., & Sumpter, B. G. (2020). Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes. Nano Letters, 21(1), 236-242.<br><br>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>

  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 Lab, Oak Ridge National Laboratory

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• Non-Linear Dynamics of Plasmon Excitation at Metal-Semiconductor Interfaces from First Principles Theory

  ORAL

  March 17, 2022, 2:06 PM – March 17, 2022, 2:18 PM

  Presenters

  • John L Bost

    UNC-Chapel Hill

  Authors

  • John L Bost

    UNC-Chapel Hill

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• Analytical nonadiabatic exchange-correlation potentials for nonequilibrium studies of strongly correlated materials

  ORAL

  March 17, 2022, 2:18 PM – March 17, 2022, 2:30 PM

  Presenters

  • Volodymyr Turkowski

    University of Central Florida

  Authors

  • Volodymyr Turkowski

    University of Central Florida

  • Talat S Rahman

    University of Central Florida, Department of Physics, University of Central Florida

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• First-principles study of shift current mechanism in low-dimensional inversion-broken systems

  ORAL

  March 17, 2022, 2:30 PM – March 17, 2022, 2:42 PM

  Publication: 1. B. Kim et al. Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering. npj Comput Mater 6, 6 (2020).<br>2. B. Kim, J. Kim, & N. Park First-principles identification of the charge-shifting mechanism and ferroelectricity in hybrid halide perovskites. Sci Rep 10, 19635 (2020).

  Presenters

  • Bumseop Kim

    Ulsan National Institute of Science and Technology

  Authors

  • Bumseop Kim

    Ulsan National Institute of Science and Technology

  • Jeongwoo Kim

    Department of Physics, Incheon National University, Incheon, 406-772 Korea

  • Noejung Park

    Department of Physics, Ulsan National Institute of Science and Technology, Ulsan, 689-798 Korea

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• Real time electron emission dynamics of graphene under proton irradiation

  ORAL

  March 17, 2022, 2:42 PM – March 17, 2022, 2:54 PM

  Presenters

  • Yifan Yao

    University of Illinois at Urbana-Champai

  Authors

  • Yifan Yao

    University of Illinois at Urbana-Champai

  • Andre Schleife

    University of Illinois at Urbana-Champai, University of Illinois at Urbana-Champaign

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• First-principles studies of point defects in semiconductors using time-dependent density functional theory

  ORAL

  March 17, 2022, 2:54 PM – March 17, 2022, 3:06 PM

  Presenters

  • Yu Jin

    University of Chicago

  Authors

  • Yu Jin

    University of Chicago

  • Marco Govoni

    Argonne National Laboratory

  • Giulia Galli

    University of Chicago, University of Chicago and Argonne National Laboratory

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• First-Principles Demonstration of Nonadiabatic Thouless Pumping of Electrons in a Molecular System

  ORAL

  March 17, 2022, 3:06 PM – March 17, 2022, 3:18 PM

  Publication: 1. Zhou, R., Yost, D. C., & Kanai, Y. (2021). First-Principles Demonstration of Nonadiabatic Thouless Pumping of Electrons in a Molecular System. The Journal of Physical Chemistry Letters, 12(19), 4496-4503.<br>2. Zhou, R., & Kanai, Y. (2021). Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics. The Journal of Chemical Physics, 154(5), 054107.

  Presenters

  • Ruiyi Zhou

    UNC Chapel Hill, University of North Carolina at Chapel Hill

  Authors

  • Ruiyi Zhou

    UNC Chapel Hill, University of North Carolina at Chapel Hill

  • Dillon C Yost

    Massachusetts Institute of Technology MIT

  • Yosuke Kanai

    UNC Chapel Hill, University of North Carolina at Chapel Hill

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• Low-energy electron projectiles in water: Linear vs non-linear energy loss

  ORAL

  March 17, 2022, 3:18 PM – March 17, 2022, 3:30 PM

  Presenters

  • Emilio Artacho

    U. Cambridge, Ikerbasque, Nanogune, DIPC, Univ of Cambridge

  Authors

  • Natalia E Koval

    CIC nanoGUNE

  • Fabiana Da Pieve

    Royal Belgian Institute for Space Aeronomy

  • Bin Gu

    Queen's University of Belfast

  • Jorge Kohanoff

    Universidad Politecnica de Madrid, Spain

  • Emilio Artacho

    U. Cambridge, Ikerbasque, Nanogune, DIPC, Univ of Cambridge

  View abstract →