First-principles Modeling of Excited-State Phenomena in Materials I: Method Development

Presentations

• Advancing accurate and scalable electronic structure formalisms for light-harvesting materials

  Invited

  March 5, 2018, 8:00 AM – March 5, 2018, 8:36 AM

  Presenters

  • Volker Blum

    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Mechanical Engineering and Materials Science and Chemistry, Duke University

  Authors

  • Volker Blum

    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Mechanical Engineering and Materials Science and Chemistry, Duke University

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• Improved Method for Efficient Large-scale GW Calculations for 2D Systems

  ORAL

  March 5, 2018, 8:36 AM – March 5, 2018, 8:48 AM

  Presenters

  • Weiyi Xia

    • State Univ of NY - Buffalo
    • State Univ of New York at Buffalo

  Authors

  • Weiyi Xia

    • State Univ of NY - Buffalo
    • State Univ of New York at Buffalo

  • Yabei Wu

    • Department of Physics, Shanghai University
    • Shanghai University
    • State Univ of New York at Buffalo

  • Weiwei Gao

    • The University of Texas at Austin

  • Peihong Zhang

    • Physics, State University of New York
    • State Univ of NY - Buffalo
    • State Univ of New York at Buffalo

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• <i>Ab initio</i> Green's-Function Approach for 3- and 4-Particle Correlated Excitations: Trions and Biexcitons

  ORAL

  March 5, 2018, 8:48 AM – March 5, 2018, 9:00 AM

  Presenters

  • Felipe da Jornada

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, Univ of California - Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab

  Authors

  • Felipe da Jornada

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, Univ of California - Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab

  • Andrea Cepellotti

    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley and Lawrence Berkeley National Lab

  • Steven Louie

    • Physics, University of California, Berkeley
    • University of California, Berkeley
    • Physics, Univ of California - Berkeley
    • Univ of California - Berkeley
    • Physics, UC Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • Physics Department, University of California Berkeley and Lawrence Berkeley National Lab
    • Department of physics, University of California - Berkeley
    • Lawrence Berkeley National Lab and University of California - Berkeley
    • Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley

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• A Finite Field Algorithm for GW Calculations Beyond the Random Phase Approximation

  ORAL

  March 5, 2018, 9:00 AM – March 5, 2018, 9:12 AM

  Presenters

  • He Ma

    • Chemistry Department, University of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • Department of Chemistry and Institute for Molecular Engineering, University of Chicago

  Authors

  • He Ma

    • Chemistry Department, University of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • Department of Chemistry and Institute for Molecular Engineering, University of Chicago

  • 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

  • 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

  • Francois Gygi

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

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• Imaginary time, shredded propagator method for large-scale GW calculations

  ORAL

  March 5, 2018, 9:12 AM – March 5, 2018, 9:24 AM

  Presenters

  • Minjung Kim

    • Yale Univ

  Authors

  • Minjung Kim

    • Yale Univ

  • Subhasish Mandal

    • Yale Univ
    • Dept. of Applied Physics, Center for Research on Interface Structures and Phenomena, Yale University

  • Eric Mikida

    • UIUC

  • Kavitha Chandrasekar

    • UIUC

  • Eric Bohm

    • UIUC

  • Nikhil Jain

    • Lawrence Livermore National Laboratory

  • Qi Li

    • IBM T. J. Watson Research Center

  • Laxmikant Kale

    • UIUC

  • Glenn Martyna

    • IBM T. J. Watson Research Center

  • Sohrab Ismail-Beigi

    • Yale Univ
    • Dept. of Applied Physics, Center for Research on Interface Structures and Phenomena, Yale University
    • Department of Applied Physics, Yale University
    • Applied Physics, Yale University

  View abstract →

• Real-space Methods for Calculating Excited-states Properties of Nanoscale Systems: The NanoGW Package

  ORAL

  March 5, 2018, 9:24 AM – March 5, 2018, 9:36 AM

  Presenters

  • Weiwei Gao

    • University of Texas

  Authors

  • Weiwei Gao

    • University of Texas

  • James Chelikowsky

    • Univ of Texas, Austin
    • The University of Texas at Austin
    • University of Texas, Austin
    • University of Texas at Austin
    • University of Texas

  View abstract →

• Large Scale Bethe-Salpeter Equation Calculations

  ORAL

  March 5, 2018, 9:36 AM – March 5, 2018, 9:48 AM

  Presenters

  • Ngoc Linh Nguyen

    • Institute for Molecular Engineering, University of Chicago

  Authors

  • Ngoc Linh Nguyen

    • Institute for Molecular Engineering, University of Chicago

  • He Ma

    • Chemistry Department, University of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • Department of Chemistry and Institute for Molecular Engineering, University of Chicago

  • 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

  • Francois Gygi

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

  • 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

  View abstract →

• Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis

  ORAL

  March 5, 2018, 9:48 AM – March 5, 2018, 10:00 AM

  Presenters

  • Edward Pluhar

    • University of Missouri

  Authors

  • Edward Pluhar

    • University of Missouri

  • Carsten Ullrich

    • Physics and Astronomy, University of Missouri
    • Univ of Missouri - Columbia
    • University of Missouri
    • Department of Physics and Astronomy, University of Missouri, Columbia

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• Stochastic methods for many-body perturbation theory

  ORAL

  March 5, 2018, 10:00 AM – March 5, 2018, 10:12 AM

  Presenters

  • Daniel Neuhauser

    • UC Los Angeles

  Authors

  • Daniel Neuhauser

    • UC Los Angeles

  • Vojtech Vlcek

    • UC Los Angeles

  • Eran Rabani

    • Chemistry, University of California Berkeley
    • UC Berkeley

  • Roi baer

    • Hebrew University

  View abstract →

• Quasiparticle spectra from molecules to bulk with stochastic many-body methods

  ORAL

  March 5, 2018, 10:12 AM – March 5, 2018, 10:24 AM

  Presenters

  • Vojtech Vlcek

    • UC Los Angeles

  Authors

  • Vojtech Vlcek

    • UC Los Angeles

  • Eran Rabani

    • Chemistry, University of California Berkeley
    • UC Berkeley

  • Daniel Neuhauser

    • UC Los Angeles

  View abstract →

• Density-functional perturbation theory for excited states from constrained DFT

  ORAL

  March 5, 2018, 10:24 AM – March 5, 2018, 10:36 AM

  Presenters

  • David Strubbe

    • Physics, Univ of California - Merced
    • Dept. of Physics, University of California, Merced

  Authors

  • David Strubbe

    • Physics, Univ of California - Merced
    • Dept. of Physics, University of California, Merced

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• Efficient Iterative TDDFT: Applications to QMD Simulations of Optical Spectra

  ORAL

  March 5, 2018, 10:36 AM – March 5, 2018, 10:48 AM

  Presenters

  • Peter Koval

    • Donostia International Physics Center

  Authors

  • Peter Koval

    • Donostia International Physics Center

  • Marc Barbry

    • Centro de Fisica de Materiales

  • Daniel Sanchez-Portal

    • Centro de Fisica de Materiales

  View abstract →

• Approximate spectral decomposition of density-density response functions

  ORAL

  March 5, 2018, 10:48 AM – March 5, 2018, 11:00 AM

  Presenters

  • Han Yang

    • Department of Chemistry, University of Chicago

  Authors

  • Han Yang

    • Department of Chemistry, University of Chicago

  • 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

  • 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

  View abstract →