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

Presentations

• Quantifying Uncertainty in First-Principles Predictions of Molecular Vibrational Frequencies, Phonon Properties, and Thermal Conductivity

  Invited

  March 17, 2021, 4:00 PM – March 17, 2021, 4:36 PM

  Presenters

  • Alan McGaughey

    Carnegie Mellon Univ, Mechanical Engineering, Carnegie Mellon University

  Authors

  • Alan McGaughey

    Carnegie Mellon Univ, Mechanical Engineering, Carnegie Mellon University

  • Holden L Parks

    Carnegie Mellon Univ

  • Hyun-Young Kim

    Carnegie Mellon Univ

  • Venkat Viswanthan

    Carnegie Mellon Univ

  View abstract →

• Electron-phonon drag enhancement of transport properties from fully coupled <i>ab initio</i> Boltzmann formalism

  ORAL

  March 17, 2021, 4:36 PM – March 17, 2021, 4:48 PM

  Presenters

  • Nakib Protik

    Harvard University

  Authors

  • Nakib Protik

    Harvard University

  • Boris Kozinsky

    Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering & Applied Sciences, Harvard University

  View abstract →

• CDW phases of rare-earth Tritellurides from first principles

  ORAL

  March 17, 2021, 4:48 PM – March 17, 2021, 5:00 PM

  Presenters

  • Adam Denchfield

    University of Illinois at Chicago

  Authors

  • Adam Denchfield

    University of Illinois at Chicago

  • Hyowon Park

    University of Illinois at Chicago, Department of Physics, University of Illinois at Chicago, University of Illinois, Chicago

  • Peter Littlewood

    University of Chicago, Physics, University of Chicago

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• Phonon linewidths as measures of anharmonicity in different materials

  ORAL

  March 17, 2021, 5:00 PM – March 17, 2021, 5:12 PM

  Presenters

  • Claire Saunders

    Caltech

  Authors

  • Claire Saunders

    Caltech

  • Brent Fultz

    Caltech, Materials Science, California Institute of Technology

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• Longitudinal and Transverse Dispersion in Liquids from Elementary Excitations

  ORAL

  March 17, 2021, 5:12 PM – March 17, 2021, 5:24 PM

  Presenters

  • Alexander Fullmer

    North Carolina State University

  Authors

  • Alexander Fullmer

    North Carolina State University

  • Anant Raj

    North Carolina State University

  • Jacob Eapen

    North Carolina State University

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• Improvements to the Frequency Domain Perfectly Matched Layer (FDPML) method for fast and large scale phonon transport simulation in nanostructures

  ORAL

  March 17, 2021, 5:24 PM – March 17, 2021, 5:36 PM

  Presenters

  • Joseph Feser

    University of Delaware

  Authors

  • Joseph Feser

    University of Delaware

  • Rohit R Kakodkar

    Brown University

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• State-of-the-Art Matrix-Product-State Methods for Lattice Models with Large Local Hilbert Spaces and Without Number Conservation

  ORAL

  March 17, 2021, 5:36 PM – March 17, 2021, 5:48 PM

  Presenters

  • Sebastian Paeckel

    Ludwig-Maximilians-Universitaet (LMU-Munich)

  Authors

  • Jan Stolpp

    Institute for Theoretical Physics, Georg-August Universität (Göttingen)

  • Thomas Koehler

    Department of Physics and Astronomy, Uppsala University, Uppsala University

  • Salvatore R Manmana

    Institute for Theoretical Physics, Georg-August Universität (Göttingen), University of Gottingen

  • Eric Rene Jeckelmann

    Institute for Theoretical Physics, Leibniz Universität Hannover

  • Fabian Heidrich-Meisner

    Institute for Theoretical Physics, Georg-August Universität (Göttingen)

  • Sebastian Paeckel

    Ludwig-Maximilians-Universitaet (LMU-Munich)

  View abstract →

• First principles simulations of phonon-assisted indirect optical properties of common SiC polytypes

  ORAL

  March 17, 2021, 5:48 PM – March 17, 2021, 6:00 PM

  Presenters

  • Xiao Zhang

    University of Michigan

  Authors

  • Xiao Zhang

    University of Michigan

  • Emmanouil Kioupakis

    University of Michigan

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• Quasi-harmonic temperature dependent elastic constants from first principles

  ORAL

  March 17, 2021, 6:00 PM – March 17, 2021, 6:12 PM

  Presenters

  • Cristiano Malica

    SISSA

  Authors

  • Cristiano Malica

    SISSA

  • Andrea Dal Corso

    SISSA

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• Lattice dynamics of body-centered cubic Zr and FeTi from scratch

  ORAL

  March 17, 2021, 6:12 PM – March 17, 2021, 6:24 PM

  Presenters

  • Adrian De la Rocha Galán

    University of Texas at El Paso

  Authors

  • Adrian De la Rocha Galán

    University of Texas at El Paso

  • Vanessa Judith Meraz

    University of Texas at El Paso

  • Armando Garcia

    University of Texas at El Paso

  • Bethuel Khamala

    University of Texas at El Paso, Physics, University of Texas at El Paso and New Mexico Sate University

  • Yu-Hang Tang

    Computational Research Division, Lawrence Berkeley National Laboratory

  • Wibe A De Jong

    Lawrence Berkeley National Laboratory, Lawrence Berkeley National Lab, Computational Research Division, Lawrence Berkeley National Laboratory

  • Jorge Munoz

    University of Texas at El Paso, Physics, University of Texas at El Paso

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• Spin-lattice coupling in the classical invar alloy from first principles

  ORAL

  March 17, 2021, 6:24 PM – March 17, 2021, 6:36 PM

  Presenters

  • Matthew Heine

    Boston College, Physics, Boston College

  Authors

  • Matthew Heine

    Boston College, Physics, Boston College

  • Olle Hellman

    Physics, Chemistry and Biology (IFM), Linkoping University

  • David Broido

    Boston College, Physics, Boston College

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• Search for high thermal conductivity materials among boron/carbon/nitrogen compounds

  ORAL

  March 17, 2021, 6:36 PM – March 17, 2021, 6:48 PM

  Presenters

  • Chunhua Li

    Boston College

  Authors

  • Chunhua Li

    Boston College

  • Matthew Heine

    Boston College, Physics, Boston College

  • David Broido

    Boston College, Physics, Boston College

  View abstract →

• Implementation, validation and applications of electron-phonon calculations to large systems

  ORAL

  March 17, 2021, 6:48 PM – March 17, 2021, 7:00 PM

  Presenters

  • Han Yang

    Department of Chemistry, University of Chicago

  Authors

  • Han Yang

    Department of Chemistry, University of Chicago

  • Marco Govoni

    Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Argonne National Laboratory, Materials Science Division, Argonne National Laboratory

  • Giulia Galli

    The University of Chicago, Pritzker School of Molecular Engineering, The University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, University of Chicago, Department of Chemistry, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory

  View abstract →