First-Principles Simulations of Excited-State Phenomena: Out-of-Equilibrium Dynamics

Presentations

• A first principles QEDFT perspective on light-driven non-equilibrium phenomena in quantum materials

  ORAL · Invited

  March 8, 2023, 8:00 AM – March 8, 2023, 8:36 AM

  Presenters

  • Angel Rubio

    • Max Planck Institute for Structure and Dynamics of Matter
    • Max Planck Institute for the Structure &
    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
    • Max Planck Institute for the Structure &Dynamics of Matter; Center for Computational Quantum Physics (CCQ), Flatiron Institute
    • 1. Max Planck Institute for the Structure and Dynamics of Matter 2. Center for Computational Quantum Physics (CCQ), Flatiron Institute, 162 Fifth Avenue, New York NY

  Authors

  • Angel Rubio

    • Max Planck Institute for Structure and Dynamics of Matter
    • Max Planck Institute for the Structure &
    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
    • Max Planck Institute for the Structure &Dynamics of Matter; Center for Computational Quantum Physics (CCQ), Flatiron Institute
    • 1. Max Planck Institute for the Structure and Dynamics of Matter 2. Center for Computational Quantum Physics (CCQ), Flatiron Institute, 162 Fifth Avenue, New York NY

  View abstract →

• Many-body excitonic picture of ultrafast photoexcited dynamics in van der Waals heterostructures

  ORAL

  March 8, 2023, 8:36 AM – March 8, 2023, 8:48 AM

  Presenters

  • CHEN HU

    • Lawrence Berkeley National Laboratory

  Authors

  • CHEN HU

    • Lawrence Berkeley National Laboratory

  • Mit H Naik

    • University of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley; Lawrence Berkeley National Lab

  • Yang-hao Chan

    • Academia Sinica
    • Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
    • Institute of Atomic and Molecular Sciences, Academia Sinica
    • Lawrence Berkeley National Laboratory

  • Steven G Louie

    • University of California at Berkeley
    • University of California, Berkeley
    • University Of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley; Lawrence Berkeley National Lab
    • UC Berkeley
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • UC berkeley
    • Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • LBNL & UC Berkeley

  View abstract →

• Full minimal coupling in the self-consistent Maxwell-TDDFT first principles framework

  ORAL

  March 8, 2023, 8:48 AM – March 8, 2023, 9:00 AM

  Presenters

  • Franco P Bonafe

    • Max Planck Institute for the Structure & Dynamics of Matter

  Authors

  • Franco P Bonafe

    • Max Planck Institute for the Structure & Dynamics of Matter

  • Heiko Appel

    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for Structure and Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany

  • Angel Rubio

    • Max Planck Institute for Structure and Dynamics of Matter
    • Max Planck Institute for the Structure &
    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
    • Max Planck Institute for the Structure &Dynamics of Matter; Center for Computational Quantum Physics (CCQ), Flatiron Institute
    • 1. Max Planck Institute for the Structure and Dynamics of Matter 2. Center for Computational Quantum Physics (CCQ), Flatiron Institute, 162 Fifth Avenue, New York NY

  View abstract →

• Modelling hot-carrier generation in metallic nanoparticles containing more than one million atoms

  ORAL

  March 8, 2023, 9:00 AM – March 8, 2023, 9:12 AM

  Publication: "Plasmon-Induced Hot Carriers from Interband and Intraband Transitions in
  Large Noble Metal Nanoparticles", Hanwen Jin, Juhan Matthias Kahk, Dimitrios Papaconstantopoulos, Aires Ferreira and Johannes Lischner, PRX Energy 1, 013006 (2022)

  Presenters

  • Johannes C Lischner

    • Imperial College London

  Authors

  • Johannes C Lischner

    • Imperial College London

  View abstract →

• Plasmon Excitation and Decay in Metallic Nano-particle at Semiconductor Surface: RT-TDDFT simulation

  ORAL

  March 8, 2023, 9:12 AM – March 8, 2023, 9:24 AM

  Presenters

  • John L Bost

    • UNC-Chapel Hill

  Authors

  • John L Bost

    • UNC-Chapel Hill

  • Christopher C Shepard

    • University of North Carolina at Chapel H

  • Yosuke Kanai

    • University of North Carolina at Chapel H

  View abstract →

• Accelerating Hybrid XC in RT-TDDFT using Maximally-localized Wannier functions

  ORAL

  March 8, 2023, 9:24 AM – March 8, 2023, 9:36 AM

  Presenters

  • Thomas Carney

    • University of North Carolina at Chapel Hill

  Authors

  • Thomas Carney

    • University of North Carolina at Chapel Hill

  • Christopher C Shepard

    • University of North Carolina at Chapel H

  • Yosuke Kanai

    • University of North Carolina at Chapel H

  View abstract →

• Real-time observation of Berry curvature and nonlinear Hall effect in insulators

  ORAL

  March 8, 2023, 9:36 AM – March 8, 2023, 9:48 AM

  Presenters

  • MAHMUT S OKYAY

    • University of California, Riverside

  Authors

  • MAHMUT S OKYAY

    • University of California, Riverside

  • MIN CHOI

    • University of California, Riverside

  • Bryan M Wong

    • University of California, Riverside

  View abstract →

• Anisotropic carrier dynamics in a laser-excited Fe/(MgO)(001) heterostructure from real-time time-dependent DFT

  ORAL

  March 8, 2023, 9:48 AM – March 8, 2023, 10:00 AM

  Publication: [1] M. E. Gruner and R. Pentcheva, Phys. Rev. B 99, 195104 (2019)
  [2] E. Shomali, M. E. Gruner and R. Pentcheva, Phys. Rev. B 105, 245103 (2022)
  [3] E. Shomali, M. E. Gruner and R. Pentcheva, in preparation

  Presenters

  • Rossitza Pentcheva

    • University of Duisburg-Essen

  Authors

  • Rossitza Pentcheva

    • University of Duisburg-Essen

  • Elaheh Shomali

    • University of Duisburg-Essen

  • Markus E Gruner

    • University of Duisburg-Essen

  View abstract →

• Using Real-time TDDFT in the Plane-wave Pseudopotential Formulation to Study High Energy Ion Irradiation in solvated DNA

  ORAL

  March 8, 2023, 10:00 AM – March 8, 2023, 10:12 AM

  Presenters

  • Christopher C Shepard

    • University of North Carolina at Chapel H

  Authors

  • Christopher C Shepard

    • University of North Carolina at Chapel H

  • Yosuke Kanai

    • University of North Carolina at Chapel H

  • Dillon C Yost

    • Massachusetts Institute of Technology MIT

  View abstract →

• Massively Parallelized Real-Time Propagation via Plane-wave based Time-Dependent Density Functional Theory

  ORAL

  March 8, 2023, 10:12 AM – March 8, 2023, 10:24 AM

  Presenters

  • MIN CHOI

    • University of California, Riverside

  Authors

  • MIN CHOI

    • University of California, Riverside

  • Bryan M Wong

    • University of California, Riverside

  View abstract →

• Quantum Dynamics in a Double-Well Potential Using Quasiclassical Methods

  ORAL

  March 8, 2023, 10:24 AM – March 8, 2023, 10:36 AM

  Presenters

  • Nicole H Drew

    • The Pennsylvania State University

  Authors

  • Nicole H Drew

    • The Pennsylvania State University

  View abstract →

• INQ: reinventing the electronic-structure code

  ORAL

  March 8, 2023, 10:36 AM – March 8, 2023, 10:48 AM

  Presenters

  • Xavier Andrade

    • Lawrence Livermore Natl Lab

  Authors

  • Xavier Andrade

    • Lawrence Livermore Natl Lab

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• Functionals, excited-states and photonic environments of strongly coupled light-matter systems

  ORAL

  March 8, 2023, 10:48 AM – March 8, 2023, 11:00 AM

  Publication: J. Flick, Phys. Rev. Lett. 129, 143201 (2022).

  Presenters

  • Johannes Flick

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

  Authors

  • Johannes Flick

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

  View abstract →