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research article

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

Yang, Jing  
•
Falletta, Stefano  
•
Pasquarello, Alfredo  
June 21, 2023
Npj Computational Materials

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 upon standard hybrid functionals such as PBE0 and HSE06. 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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Type
research article
DOI
10.1038/s41524-023-01064-x
Web of Science ID

WOS:001012465000001

Author(s)
Yang, Jing  
Falletta, Stefano  
Pasquarello, Alfredo  
Date Issued

2023-06-21

Publisher

NATURE PORTFOLIO

Published in
Npj Computational Materials
Volume

9

Issue

1

Start page

108

Subjects

Chemistry, Physical

•

Materials Science, Multidisciplinary

•

Chemistry

•

Materials Science

•

piecewise linearity

•

self-interaction

•

density

•

exchange

•

energies

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
July 17, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/199109
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