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.

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