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One-shot approach for enforcing piecewise linearity on hybrid functionals: application to band-gap predictions

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:9b-zz [version v1]

Publication date: Mar 15, 2022

How to cite this record

Jing Yang, Stefano Falletta, Alfredo Pasquarello, One-shot approach for enforcing piecewise linearity on hybrid functionals: application to band-gap predictions, Materials Cloud Archive 2022.40 (2022), doi: 10.24435/materialscloud:9b-zz.


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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File name Size Description
1.8 KiB description file
14.1 KiB source code for compiling the one-shot version of Quantum Espresso
41.9 KiB input files for defect calculations in Quantum Espresso
2.4 KiB script for generating pseudopotential of the potential probe
53.2 MiB script for Koopmans' method


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density-functional theory pseudopotentials Quantum ESPRESSO SNSF MARVEL/DD4

Version history:

2022.40 (version v1) [This version] Mar 15, 2022 DOI10.24435/materialscloud:9b-zz