First-principles Modeling of Excited-State Phenomena in Materials IV: Nanoscale Systems

Presentations

• Electronic and Optical Excitations in Confined Nanostructures

  Invited

  March 6, 2018, 8:00 AM – March 6, 2018, 8:36 AM

  Presenters

  • Serdar Ogut

    • Department of Physics, University of Illinois at Chicago
    • Univ of Illinois - Chicago
    • Physics, Univ of Illinois - Chicago

  Authors

  • Serdar Ogut

    • Department of Physics, University of Illinois at Chicago
    • Univ of Illinois - Chicago
    • Physics, Univ of Illinois - Chicago

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• First-principles molecular dynamics simulations of ligand-passivated cadmium selenide quantum dots

  ORAL

  March 6, 2018, 8:36 AM – March 6, 2018, 8:48 AM

  Presenters

  • Siyoung Kim

    • Institute for Molecular Engineering, University of Chicago

  Authors

  • Siyoung Kim

    • Institute for Molecular Engineering, University of Chicago

  • Marton Voeroes

    • Materials Science Division, Argonne National Laboratory
    • University of Chicago; Argonne National Laboratory
    • MSD, Argonne National Laboratory

  • Wooje Cho

    • Department of Chemistry and James Franck Institute, University of Chicago

  • Francois Gygi

    • Department of Computer Science, University of California Davis
    • University of California, Davis
    • Univ of California - Davis

  • Dmitri Talapin

    • Department of Chemistry, University of Chicago
    • University of Chicago
    • University of Chicago; Argonne National Laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Univ of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory
    • University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, Univ of Chicago

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• First-Principles Study of Hot Electron Dynamics in Silicon Quantum Dots

  ORAL

  March 6, 2018, 8:48 AM – March 6, 2018, 9:00 AM

  Presenters

  • Jian Cheng Wong

    • Department of Chemistry, Univ of NC - Chapel Hill

  Authors

  • Jian Cheng Wong

    • Department of Chemistry, Univ of NC - Chapel Hill

  • Lesheng Li

    • Chemistry, Univ of NC - Chapel Hill
    • Department of Chemistry, Univ of NC - Chapel Hill

  • Yosuke Kanai

    • Chemistry, Univ of NC - Chapel Hill
    • Department of Chemistry, Univ of NC - Chapel Hill

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• Simulation of Laser-Induced Rectification in a Nano-scale Diode Model

  ORAL

  March 6, 2018, 9:00 AM – March 6, 2018, 9:12 AM

  Presenters

  • Xiaojia Xu

    • Physics and Astronomy, Vanderbilt University

  Authors

  • Xiaojia Xu

    • Physics and Astronomy, Vanderbilt University

  • Daniel Kidd

    • Physics and Astronomy, Vanderbilt University
    • Physics and Anstronomy, Vanderbilt University

  • Kazuyuki Watanabe

    • Tokyo University of Science
    • Physics, Tokyo University of Science

  • Kalman Varga

    • Physics, Vanderbilt University
    • Physics and Astronomy, Vanderbilt University
    • Physics and Anstronomy, Vanderbilt University

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• First principles Theory for Non-linear Transport in Nano-structures

  ORAL

  March 6, 2018, 9:12 AM – March 6, 2018, 9:24 AM

  Presenters

  • Oscar Grånäs

    • Department of Physics and Astronomy, Uppsala University

  Authors

  • Oscar Grånäs

    • Department of Physics and Astronomy, Uppsala University

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Physics, Harvard University
    • Department of Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Efthimios Kaxiras

    • Department of Physics, Harvard University
    • Harvard Univ
    • Harvard University
    • Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

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• Photoinduced topological phase transition in black phosphorous and graphene

  ORAL

  March 6, 2018, 9:24 AM – March 6, 2018, 9:36 AM

  Presenters

  • Jiatao Sun

    • Chinese Academy of Sciences
    • Institute of Physics, Chinese Academy of Sciences

  Authors

  • Jiatao Sun

    • Chinese Academy of Sciences
    • Institute of Physics, Chinese Academy of Sciences

  • Hang Liu

    • Institute of Physics, Chinese Academy of Sciences

  • Sheng Meng

    • Chinese Academy of Sciences
    • Institute of Physics, Chinese Academy of Sciences

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• Dependence of Hot Electron Transfer on Surface Coverage and Adsorbate Species at Semiconductor-Molecule Hybrid Interfaces

  ORAL

  March 6, 2018, 9:36 AM – March 6, 2018, 9:48 AM

  Presenters

  • Lesheng Li

    • Chemistry, Univ of NC - Chapel Hill
    • Department of Chemistry, Univ of NC - Chapel Hill

  Authors

  • Lesheng Li

    • Chemistry, Univ of NC - Chapel Hill
    • Department of Chemistry, Univ of NC - Chapel Hill

  • Yosuke Kanai

    • Chemistry, Univ of NC - Chapel Hill
    • Department of Chemistry, Univ of NC - Chapel Hill

  View abstract →

• Electronic and Optical Excitations in Transition-Metal Oxide Clusters

  ORAL

  March 6, 2018, 9:48 AM – March 6, 2018, 10:00 AM

  Presenters

  • Young-Moo Byun

    • Univ of Illinois - Chicago

  Authors

  • Young-Moo Byun

    • Univ of Illinois - Chicago

  • Bin Shi

    • Univ of Illinois - Chicago

  • Meisam Rezaei

    • Univ of Illinois - Chicago

  • Serdar Ogut

    • Department of Physics, University of Illinois at Chicago
    • Univ of Illinois - Chicago
    • Physics, Univ of Illinois - Chicago

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• <i>Real-Time Density Functional Tight Binding: A New Computational Approach for Probing Plasmonic Properties of Large Material Systems</i>

  ORAL

  March 6, 2018, 10:00 AM – March 6, 2018, 10:12 AM

  Presenters

  • Bryan Wong

    • Univ of California - Riverside
    • Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California, Riverside
    • Chemical & Environmental Engineering and Materials Science & Engineering, University of California Riverside

  Authors

  • Bryan Wong

    • Univ of California - Riverside
    • Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California, Riverside
    • Chemical & Environmental Engineering and Materials Science & Engineering, University of California Riverside

  • Niranjan Ilawe

    • Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California, Riverside
    • Chemical & Environmental Engineering, University of California Riverside

  • Maria Oviedo

    • Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California, Riverside
    • Univ of California - Riverside

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• Electron Affinity of Liquid Water

  ORAL

  March 6, 2018, 10:12 AM – March 6, 2018, 10:24 AM

  Presenters

  • Alex Gaiduk

    • Institute for Molecular Engineering, University of Chicago

  Authors

  • Alex Gaiduk

    • Institute for Molecular Engineering, University of Chicago

  • Tuan Anh Pham

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  • Marco Govoni

    • Materials Science Division, Argonne National Laboratory
    • Institute for Molecular Engineering and Materials Science Division, Argonne National Lab
    • Argonne National Laboratory; University of Chicago
    • Insitute for Molecular Engineering and Materials Science Division, Argonne National Lab
    • Materials Science Division , Argonne National Laboratory
    • Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago

  • Francesco Paesani

    • Department of Chemistry and Biochemistry, University of California, San Diego

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Univ of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory
    • University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, Univ of Chicago

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• Laser-induced water decomposition near 2D sheets studied by TDDFT

  ORAL

  March 6, 2018, 10:24 AM – March 6, 2018, 10:36 AM

  Presenters

  • Yoshiyuki Miyamoto

    • AIST

  Authors

  • Yoshiyuki Miyamoto

    • AIST

  • Hong Zhang

    • Sichuan University

  • Xinlu Cheng

    • Sichuan University

  • Angel Rubio

    • Max Planck Inst Structure & Dynamics of Matter
    • Theory, Max Planck Inst Structure & Dynamics of Matter
    • University of the Basque Country
    • Theory department, Max Planck Institute for the Structure and Dynamics of Matter
    • Universidad del Pais Vasco
    • Strc Dyn of Matt, Max Plank Insititute
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter

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• Calculation of Excited-State Properties by Analysis of Electronic Response to Initial-State, and External-Field Perturbations

  ORAL

  March 6, 2018, 10:36 AM – March 6, 2018, 10:48 AM

  Presenters

  • Martin Mosquera

    • Chemistry, Northwestern University

  Authors

  • Martin Mosquera

    • Chemistry, Northwestern University

  • Lin Chen

    • Chemistry, Northwestern University

  • Mark Ratner

    • Chemistry, Northwestern University
    • Northwestern Univ.
    • Northwestern University

  • George Schatz

    • Chemistry, Northwestern University
    • Northwestern University

  View abstract →