Published June 2, 2023 | Version v1
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Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

  • 1. Chaire de Simulation à l'Echelle Atomique, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

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Description

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We observe that all the range-separated hybrid functionals that correctly describe the long-range dielectric screening significantly improve from standard hybrid functionals such as PBE0 and HSE06. Among this group, the choice of the short-range Fock exchange fraction and the screening length can further reduce the predicted error. We then propose a universal expression for the selection of the inverse screening parameter as a function of the short-range and long-range Fock exchange fractions, which results in a mean absolute error as small as 0.15 eV for band gap prediction.

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References

Journal reference
J.Yang, S. Falletta, A. Pasquarello, npj Computational Materials, 9 (1), 108 (2023), doi: 10.1038/s41524-023-01064-x