Retrofit of the HSE density functional

ORAL

Abstract

The original parameterization of the Heyd-Scuseria-Ernzerhof (HSE) density functional was dependent on the choice of a hybrid fraction and a range-separation length for separating out a portion of the exchange energy to compute exactly. For backward compatibility with the PBE0 functional, the hybrid fraction was fixed to 0.25. Here, we examine the full hybrid fraction / separation length phase space. With respect to multiple error metrics, the phase space does not have a well-developed point of minimum error. Instead, there is a ``valley'' of functionals with increasing hybrid fraction and decreasing separation length of similarly good quality. This enables a reduction of the separation length without degrading the accuracy of the HSE06 parameterization, which in turn reduces the computational cost of evaluating the exchange energy.

*Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's NNSA under contract DE-AC04-94AL85000.

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Authors

  • Jonathan Moussa

    • Sandia National Labs

  • Peter Schultz

    • Sandia National Laboratories, Albuquerque, NM
    • Sandia National Labs

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas
    • University of Texas at Austin
    • Institute for Computational Engineering and Sciences, The University of Texas at Austin
    • Institute for Computational Engineering and Sciences and Departments of Chemical Engineering and Physics, The University of Texas at Austin
    • UT Austin