A non-empirical, parameter-free, hybrid functional for accurate calculations of optoelectronic properties of finite systems

ORAL

Abstract

The accurate prediction of optoelectronic properties of molecules and solids is a persisting challenge for current density functional theory (DFT) based methods. We propose a hybrid functional where the mixing fraction of exact and local exchange is determined by a non-empirical, system dependent function. This functional yields ionization potentials, fundamental and optical gaps of many, diverse systems in excellent agreement with experiments, including organic and inorganic molecules and nanocrystals. We further demonstrate that the newly defined hybrid functional gives the correct alignment between the energy level of the exemplary TTF-TCNQ donor-acceptor system.

*DOE-BES: DE-FG02-06ER46262

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Authors

  • Nicholas Brawand

    • Institute for Molecular Engineering, University of Chicago

  • M\'arton V\"or\"os

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

  • Marco Govoni

    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago and Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, the University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering University of Chicago
    • Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
    • Institute for Molecular Engineering, The University of Chicago
    • Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory