Excited State V: real time TDDFT
FOCUS · T46 · ID: 47316
Presentations
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Exact-factorization-based methods for coupled electrons, ions, and photons.
ORAL · Invited
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Presenters
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Neepa T Maitra
- Rutgers University - Newark
Authors
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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
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Publication: -Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems.
M Stella, K Thapa, L Genovese, LE Ratcliff - arXiv:2106.01142, 2021. https://arxiv.org/abs/2106.01142Presenters
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Martina Stella
- Imperial College London
Authors
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Martina Stella
- Imperial College London
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Laura E Ratcliff
- Imperial College London
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Luigi Genovese
- CEA, Grenoble
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Kritam Thapa
- Imperial College London
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Cumulative Surface Hopping: Faster and More Reproducible
ORAL
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Presenters
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Shane M Parker
- University of California, Irvine
- Case Western Reserve University
Authors
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Colin Schiltz
- University of California Irvine
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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
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Publication: [1] N. E. Koval, F. Da Pieve and E. Artacho, Royal Society Open Science (2020)
[2] www.molgw.org
[3] I. Maliyov, J-P. Crocombette, F. Bruneval, Phys. Rev. B 101, 035136 (2020)
[4] X. Qi, F. Bruneval, I. Maliyov, Ab initioprediction of a negative Barkas coefficient for slow protons and antiprotons, submitted (2021)Presenters
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Xixi Qi
- CEA-Saclay
Authors
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Xixi Qi
- CEA-Saclay
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Ivan Maliyov
- Caltech
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Jean-Paul Crocombette
- CEA-Saclay
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Fabien Bruneval
- CEA-Saclay
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On stationary solutions for the electronic stopping of projectiles in solids
ORAL
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Presenters
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Marjan Famili
- Univ of Cambridge
Authors
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Marjan Famili
- Univ of Cambridge
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Emilio Artacho
- U. Cambridge, Ikerbasque, Nanogune, DIPC
- Univ of Cambridge
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Jessica Halliday
- University of Cambridge
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First-Principles Methods for Simulating Inelastic Scattering of High Energy Electron Beams by Materials
ORAL
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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.
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.
Presenters
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David B Lingerfelt
- Oak Ridge National Lab
Authors
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David B Lingerfelt
- Oak Ridge National Lab
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Jacek Jakowski
- Oak Ridge National Lab
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Panchapakesan Ganesh
- Oak Ridge National Lab
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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
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Presenters
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John L Bost
- UNC-Chapel Hill
Authors
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John L Bost
- UNC-Chapel Hill
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Analytical nonadiabatic exchange-correlation potentials for nonequilibrium studies of strongly correlated materials
ORAL
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Presenters
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Volodymyr Turkowski
- University of Central Florida
Authors
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Volodymyr Turkowski
- University of Central Florida
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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
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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).
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
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Bumseop Kim
- Ulsan National Institute of Science and Technology
Authors
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Bumseop Kim
- Ulsan National Institute of Science and Technology
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Jeongwoo Kim
- Department of Physics, Incheon National University, Incheon, 406-772 Korea
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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
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Presenters
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Yifan Yao
- University of Illinois at Urbana-Champai
Authors
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Yifan Yao
- University of Illinois at Urbana-Champai
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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
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Presenters
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Yu Jin
- University of Chicago
Authors
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Yu Jin
- University of Chicago
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Marco Govoni
- Argonne National Laboratory
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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
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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.
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
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Ruiyi Zhou
- UNC Chapel Hill
- University of North Carolina at Chapel Hill
Authors
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Ruiyi Zhou
- UNC Chapel Hill
- University of North Carolina at Chapel Hill
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Dillon C Yost
- Massachusetts Institute of Technology MIT
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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
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Presenters
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Emilio Artacho
- U. Cambridge, Ikerbasque, Nanogune, DIPC
- Univ of Cambridge
Authors
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Natalia E Koval
- CIC nanoGUNE
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Fabiana Da Pieve
- Royal Belgian Institute for Space Aeronomy
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Bin Gu
- Queen's University of Belfast
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Jorge Kohanoff
- Universidad Politecnica de Madrid, Spain
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Emilio Artacho
- U. Cambridge, Ikerbasque, Nanogune, DIPC
- Univ of Cambridge
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