Ultrafast Dynamics from Electron-Phonon Interactions I

Presentations

• Ab initio approach for exciton-phonon interactions and exciton dynamics

  ORAL · Invited

  March 6, 2024, 8:00 AM – March 6, 2024, 8:36 AM

  Publication: Physical Review Letters 125 (10), 107401
  Physical Review Research 4 (4), 043203

  Presenters

  • Hsiao-Yi Chen

    • RIKEN

  Authors

  • Marco Bernardi

    • Caltech

  • Davide Sangalli

    • CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit), Roma
    • Istituto di Struttura della Materia-CNR (ISM-CNR)
    • Istituto di Struttura della Materia (ISM)–CNR

  • Hsiao-Yi Chen

    • RIKEN

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• First-principles ultrafast phonon dynamics by solving the real-time Boltzmann transport equation with adaptive multirate time stepping

  ORAL

  March 6, 2024, 8:36 AM – March 6, 2024, 8:48 AM

  Presenters

  • Jia Yao

    • Caltech

  Authors

  • Jia Yao

    • Caltech

  • Ivan Maliyov

    • CNRS
    • Caltech

  • David J Gardner

    • Lawrence Livermore National Laboratory

  • Carol S Woodward

    • Lawrence Livermore National Laboratory

  • Marco Bernardi

    • Caltech

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• Ultrafast dynamics and dichroism of chiral valley phonons in monolayer MoS₂

  ORAL

  March 6, 2024, 8:48 AM – March 6, 2024, 9:00 AM

  Publication: [1] Y. Pan, F. Caruso, Nano Lett. 23, 7463 (2023)

  Presenters

  • Yiming Pan

    • Kiel University

  Authors

  • Yiming Pan

    • Kiel University

  • Fabio Caruso

    • Kiel University
    • Christian-Albrechts-Universität

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• Ultrafast photo-induced lattice dynamics in MoTe_2 studied using ab-initio MD simulations and MeV Ultrafast Electron Diffraction (MUED)

  ORAL

  March 6, 2024, 9:00 AM – March 6, 2024, 9:12 AM

  Presenters

  • Tobias Zier

    • University of California, Merced

  Authors

  • Tobias Zier

    • University of California, Merced

  • Sumit Khadka

    • Department of Physics and Texas Center for Superconductivity, University of Houston
    • University of Houston Chapters

  • Sean Guthrie

    • Department of Physics and Texas Center for Superconductivity, University of Houston

  • M. Hasan Doha

    • University of Arkansas

  • Junjie Li

    • Brookhaven National Laboratory

  • Mikhail Fedurin

    • Brookhaven National Laboratory

  • Mark A Palmer

    • Brookhaven National Laboratory

  • Hugh O Churchill

    • University of Arkansas

  • Byron Freelon

    • Department of Physics and Texas Center for Superconductivity, University of Houston
    • University of Houston

  • David A Strubbe

    • University of California, Merced

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• First-principles characterization for the nitrogen dimer electronic free energy surface within the free-energy Born—Oppenheimer approximation.

  ORAL

  March 6, 2024, 9:12 AM – March 6, 2024, 9:24 AM

  Publication: Electronic Free Energy Surface of the Nitrogen Dimer Using First-Principles Finite Temperature Electronic Structure Methods
  William Z. Van Benschoten, Hayley R. Petras, and James J. Shepherd
  The Journal of Physical Chemistry A 2023 127 (32), 6842-6856
  DOI: 10.1021/acs.jpca.3c01741

  Presenters

  • William Z Van Benschoten

    • University of Iowa

  Authors

  • William Z Van Benschoten

    • University of Iowa

  • Hayley R Petras

    • University of Iowa

  • James J Shepherd

    • University of Iowa

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• Light induced phase transitions in GeTe and SnSe monochalcogenides.

  ORAL · Invited

  March 6, 2024, 9:24 AM – March 6, 2024, 10:00 AM

  Publication: (1) Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory, G. Marini and M. Calandra, Phys. Rev. B 104, 144103 (2021)
  (2) The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects. Lorenzo Monacelli, Raffaello Bianco, Marco Cherubini, Matteo Calandra, Ion Errea, and Francesco Mauri. Journal of Physics: Condensed Matter 33, 363001 (2021).
  (3) Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe, S. Mocatti, G. Marini and M.Calandra, J. Phys. Chem. Lett., 14, 41, 9329 (2023)
  (4) First-order rhombohedral to cubic phase transition in photoexcited GeTe,
  M. Furci, G. Marini and M. Calandra, Submitted.

  Presenters

  • Matteo Calandra

    • University of Trento

  Authors

  • Matteo Calandra

    • University of Trento

  • Stefano Mocatti

    • University of Trento

  • Matteo Furci

    • University of Trento

  • Giovanni Marini

    • Fondazione Istituto Italiano di Tecnologia

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• Designing Active Spaces with Periodic-like Properties for Charge Transport in Multiconfigurational Nanoscale Systems

  ORAL

  March 6, 2024, 10:00 AM – March 6, 2024, 10:12 AM

  Publication: 1. Jamie Clapp, Matt Tineo, William Minnette, Andrew M. Sand, and Erik P. Hoy. "Active space design principles for nanoelectronics: creating a semi-periodic active space." (In Preparation)
  2. Tanner Cossaboon, Samir Kazmi, Matt Tineo, and Erik P. Hoy. "Assessing the Importance of Multireference Correlation in Predicting Reversed Conductance Decay." (In revision at Physical Chemistry Chemical Physics, Royal Society of Chemistry)
  3. Andrew M. Sand, Justin T. Malme, and Erik P. Hoy, "A multiconfigurational pair-density functional theory-based approach to molecular junctions." J. Chem. Phys., 155, 114115 (2021).

  Presenters

  • Erik P Hoy

    • Rowan University

  Authors

  • Erik P Hoy

    • Rowan University

  • Andrew M Sand

    • Butler University

  • Jamie A Clapp

    • Rowan University

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• Ab initio excited state forces in the study of self-trapped excitons and coherent phonon generation.

  ORAL

  March 6, 2024, 10:12 AM – March 6, 2024, 10:24 AM

  Presenters

  • Rafael R Del Grande

    • University of California, Merced

  Authors

  • Rafael R Del Grande

    • University of California, Merced

  • David A Strubbe

    • University of California, Merced

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• Fully relativistic first-principles calculation by using extended Hubbard energy functionals

  ORAL

  March 6, 2024, 10:24 AM – March 6, 2024, 10:36 AM

  Publication: Fully relativistic DFT by using pseudohybrid functionals for extend Hubbard interactions (Planned)

  Presenters

  • Wooil Yang

    • Korea Institute for Advanced Study

  Authors

  • Wooil Yang

    • Korea Institute for Advanced Study

  • Young-Woo Son

    • Korea Institute for Advanced Study

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• Progress towards a more efficient denisty matrix quantum Monte Carlo method

  ORAL

  March 6, 2024, 10:36 AM – March 6, 2024, 10:48 AM

  Presenters

  • Gabriel Smith

    • University of Iowa

  Authors

  • Gabriel Smith

    • University of Iowa

  • William Z Van Benschoten

    • University of Iowa

  • James J Shepherd

    • University of Iowa

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• Towards combining dynamical mean-field theory with diagrammatic Monte Carlo

  ORAL

  March 6, 2024, 10:48 AM – March 6, 2024, 11:00 AM

  Presenters

  • Stephan Humeniuk

    • Rutgers University

  Authors

  • Stephan Humeniuk

    • Rutgers University

  • Gabriel Kotliar

    • Rutgers University, New Brunswick
    • Physics and Astronomy Department, Center for Materials Theory, Rutgers University

  • Kristjan Haule

    • Rutgers University

  View abstract →