Jing Yang^1*, Stefano Falletta^1*, Alfredo Pasquarello^1*

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), https://doi.org/10.24435/materialscloud:vd-v4

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.

Materials Cloud sections using this data

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File name	Size	Description
QE_input_files.zip MD5md5:a654ab09a28a8316e7590853808dcf13	29.9 KiB	input files for hybrid functional calculations in Quantum Espresso

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Keywords

density-functional theory hybrid functional Quantum ESPRESSO