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  4. One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions
 
research article

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

Yang, Jing  
•
Falletta, Stefano
•
Pasquarello, Alfredo  
2022
The Journal of Physical Chemistry Letters

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are achieved by inserting an optimized potential probe. Application of this scheme to a large set of materials yields band gaps with a mean error of 0.30 eV with respect to experiment. Next, we consider a perturbative one-shot approach in which the single-particle eigenvalues are calculated with the wave functions obtained at the semilocal level. In this way, the computational cost is reduced by ∼85% without loss of accuracy. The scheme is found to be robust upon consideration of different defect species and functional forms.

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Type
research article
DOI
10.1021/acs.jpclett.2c00414
Author(s)
Yang, Jing  
Falletta, Stefano
Pasquarello, Alfredo  
Date Issued

2022

Published in
The Journal of Physical Chemistry Letters
Volume

13

Issue

13

Start page

3066

End page

3071

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
May 4, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/187562
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