Using Dielectric Properties to Design Nonempirical Hybrid Functionals for Accurate Electronic Structure

ORAL

Abstract

Building upon a recently proposed self-consistent hybrid (sc-hybrid) functional [1], where the optimal dielectric screening is included self-consistently, we propose an improved form by incorporating range-separation of the exchange part. We discuss the choice of the non-empirical parameters defining range separation, and we present results for condensed media including semiconductors, amorphous insulators, and molecular crystals. We find that the range-separated sc-hybrid functional further improves upon the electronic gaps obtained with full-range sc-hybrids, thus providing an accurate functional for high throughput band gap engineering.\\[4pt] [1] Skone, Govoni, and Galli PRB 89 195112 (2014).

*This work was supported by NSF-CCI grant number NSF-CHE-0802907 and ARL grant number W911NF-12-2-0023.

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Authors

  • Jonathan Skone

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

  • Marco Govoni

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

  • Giulia Galli

    • The University of Chicago
    • Institute for Molecular Engineering, the University of Chicago
    • University of Chicago, Institute for Molecular Engineering
    • Institute for Molecular Engineering, University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering, The University of Chicago; Materials Science Division, Argonne National Laboratory
    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago, USA
    • The Institute for Molecular Engineering, The University of Chicago