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Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Jing Yang1*, Stefano Falletta1*, Alfredo Pasquarello1*

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

* Corresponding authors emails: jing.yang@epfl.ch, stefano.falletta@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:vd-v4 [version v1]

Publication date: Jun 02, 2023

How to cite this record

Jing Yang, Stefano Falletta, Alfredo Pasquarello, Range-separated hybrid functionals for accurate prediction of band gaps of extended systems, Materials Cloud Archive 2023.87 (2023), doi: 10.24435/materialscloud:vd-v4.


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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density-functional theory hybrid functional Quantum ESPRESSO

Version history:

2023.87 (version v1) [This version] Jun 02, 2023 DOI10.24435/materialscloud:vd-v4