Ultrafast Dynamics from Electron-Phonon Interactions I

Presentations

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

  ORAL · Invited

  March 6, 2024, 9:00 AM – March 6, 2024, 9:36 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, 9:36 AM – March 6, 2024, 9:48 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, 9:48 AM – March 6, 2024, 10:00 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, 10:00 AM – March 6, 2024, 10:12 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, 10:12 AM – March 6, 2024, 10:24 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, 10:24 AM – March 6, 2024, 11:00 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, 11:00 AM – March 6, 2024, 11:12 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, 11:12 AM – March 6, 2024, 11:24 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, 11:24 AM – March 6, 2024, 11:36 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, 11:36 AM – March 6, 2024, 11:48 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, 11:48 AM – March 6, 2024, 12:00 PM

  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

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