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).

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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