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Electrons, Phonons, Electron-Phonon Scattering, and Phononics I

FOCUS · F48 · ID: 47260

Presentations

  • Progress in ab initio calculations of polarons: reduced dimensionality and many-body effects

    ORAL · Invited

    –

    Publication: [1] W. H. Sio, C. Verdi, S. Poncé, and F. Giustino, Phys. Rev. Lett. 122, 246403 (2019).<br>[2] W. H. Sio, C. Verdi, S. Poncé, and F. Giustino, Phys. Rev. B.<br>[3] W. H. Sio and F. Giustino, unpublished.<br>[4] J. Lafuente-Bartolomé, C. Lian, W. H. Sio, I. G. Gurtubay, A. Eiguren, and F. Giustino, unpublished.

    Presenters

    • Feliciano Giustino

      University of Texas at Austin, University of Texas

    Authors

    • Feliciano Giustino

      University of Texas at Austin, University of Texas

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  • Bandlike and Polaronic Charge Transport in Organic Crystals from First-Principles

    ORAL

    –

    Publication: Benjamin K. Chang, Jin-Jian Zhou, Nien-En Lee, Marco Bernardi, "Intermediate Polaronic Charge Transport in Organic Crystals from a Cumulant plus Green-Kubo First-Principles Approach", arXiv:2106.09810

    Presenters

    • Benjamin K Chang

      Caltech

    Authors

    • Benjamin K Chang

      Caltech

    • Nien-En Lee

      Caltech

    • Jin-Jian Zhou

      School of Physics, Beijing Institute of Technology, Department of Applied Physics and Materials Science, California Institute of Technology, Caltech

    • Marco Bernardi

      Department of Applied Physics and Materials Science, California Institute of Technology, Caltech, Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA

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  • Polarons in semilocal density functional theory: localization, many-body self-interaction, and formation energy

    ORAL

    –

    Publication: "Polarons in semilocal density functional theory: localization, many-body self-interaction, and formation energy", S. Falletta and A. Pasquarello, (in preparation)

    Presenters

    • Stefano Falletta

      Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL)

    Authors

    • Stefano Falletta

      Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL)

    • Alfredo Pasquarello

      Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL)

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  • Extending the Feynman polaron model for real materials

    ORAL

    –

    Publication: [1] Feynman, R.P., 1955. Slow Electrons in a Polar Crystal. Physical Review 97, 660–665. https://doi.org/10.1103/physrev.97.660<br>[2] Frost, J.M., 2018. PolaronMobility. jl: Implementation of the Feynman variational polaron model. Journal of Open Source Software 3, 566. https://github.com/jarvist/PolaronMobility.jl <br>[3] Feynman, R.P., Hellwarth, R.W., Iddings, C.K., Platzman, P.M., 1962. Mobility of Slow Electrons in a Polar Crystal. Physical Review 127, 1004–1017. https://doi.org/10.1103/physrev.127.1004<br>[4] Frost, J.M., 2017. Calculating polaron mobility in halide perovskites. Phys. Rev. B 96, 195202. https://doi.org/10.1103/PhysRevB.96.195202

    Presenters

    • Jarvist M Frost

      Imperial College London

    Authors

    • Jarvist M Frost

      Imperial College London

    • Bradley A Martin

      Imperial College London

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  • Comparing the canonical-transformation and energy-functional approaches for ab initio calculations of self-localized polarons

    ORAL

    –

    Publication: N.-E. Lee, H.-Y. Chen, J.-J. Zhou, and M. Bernardi, Phys. Rev. Materials. 5, 063805 (2021)<br>N.-E. Lee, Yao Luo, and M. Bernardi, to be submitted

    Presenters

    • yao luo

      Caltech

    Authors

    • yao luo

      Caltech

    • Nien-En Lee

      Caltech

    • Marco Bernardi

      Department of Applied Physics and Materials Science, California Institute of Technology, Caltech, Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA

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  • Sum Rules of the Holstein-Hubbard Model and its Non-equilibrium Behavior

    ORAL

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    Publication: "Exact solution of two simple non-equilibrium electron-phonon and electron-electron coupled systems: The atomic limit of the Holstein-Hubbard model and the generalized Hatsugai-Komoto model." R. D. Nesselrodt and J. K. Freericks. Phys. Rev. B 104, 155104. https://doi.org/10.1103/PhysRevB.104.155104.<br><br>"Nonequilibrium spectral moment sum rules of the Holstein-Hubbard model." Khadijeh Najafi, J. Alexander Jacoby, R. D. Nesselrodt, J. K. Freericks. Preprint. arXiv:2108.03521.

    Presenters

    • Ryan D Nesselrodt

      Georgetown University

    Authors

    • Ryan D Nesselrodt

      Georgetown University

    • Khadijeh Najafi

      Harvard University and IBM Quantum, IBM, Georgetown University, Harvard University

    • James K Freericks

      Georgetown University

    • J. Alexander Jacoby

      Brown University

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  • Exact long-range dielectric screening and interatomic force constants in quasi-two-dimensional crystals

    ORAL

    –

    Publication: [1] M. Royo, K. Hahn and M. Stengel, Physical Review Letters, 125, 217602 (2020). <br>[2] M. Royo and M. Stengel, Physical Review X (in press), https://arxiv.org/abs/2012.07961

    Presenters

    • Massimiliano Stengel

      ICREA-Inst Catalana de Recerca i Estudis, Autonomous University of Barcelona, ICMAB-CSIC

    Authors

    • Massimiliano Stengel

      ICREA-Inst Catalana de Recerca i Estudis, Autonomous University of Barcelona, ICMAB-CSIC

    • Miquel Royo

      ICMAB-CSIC, Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain

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  • Electronic Transport in two-dimensional 2D-MXenes for Energy Storage

    ORAL

    –

    Presenters

    • Nesrine Boussadoune

      Université du Québec à Trois-Rivières (UQTR)

    Authors

    • Nesrine Boussadoune

      Université du Québec à Trois-Rivières (UQTR)

    • Olivier Nadeau

      Université du Québec à Trois-Rivières (UQTR)

    • Gabriel Antonius

      Université du Québec à Trois-Rivières

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  • Theory and Modeling of Optomechanics in Charge Density Wave Materials

    ORAL

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    Publication: [1] Haldar et al. Giant Optomechanical Coupling in the Charge Density Wave State of Tantalum Disulfide arXiv:2105.08874 [cond-mat.mtrl-sci]

    Presenters

    • Anubhab Haldar

      Boston University

    Authors

    • Anubhab Haldar

      Boston University

    • Cristian L Cortes

      Argonne National Laboratory, QC Ware Corporation

    • Stephen K Gray

      Argonne National Laboratory

    • Sahar Sharifzadeh

      Boston University

    • Pierre Darancet

      Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States, Argonne National Laboratory

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  • Ab initio prediction of mode-selected surface electron-phonon coupling strengths probed by Helium atom scattering (HAS) from the 3x1-reconstructed Nb(001) surface oxide

    ORAL

    –

    Presenters

    • Michelle Kelley

      Cornell University

    Authors

    • Michelle Kelley

      Cornell University

    • Tomas A Arias

      Cornell University, Physics, Cornell University

    • Alison McMillan

      University of Chicago

    • Caleb Thompson

      University of Chicago

    • Steven J Sibener

      University of Chicago

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