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research article

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Falletta, Stefano  
•
Pasquarello, Alfredo  
April 7, 2024
Journal Of Applied Physics

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu DFT functionals, both of which are based on the addition of a weak local potential to the semilocal Hamiltonian to enforce the piecewise-linearity condition. We show that the resulting polaron properties are in good agreement with reference hybrid functional calculations. This supports the use of semilocal functionals for calculating polaron properties.

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Type
research article
DOI
10.1063/5.0197658
Web of Science ID

WOS:001221561000003

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

2024-04-07

Publisher

Aip Publishing

Published in
Journal Of Applied Physics
Volume

135

Issue

13

Article Number

131101

Subjects

Physical Sciences

•

1St-Principles Calculations

•

Electronic-Structure

•

Piecewise Linearity

•

Number

•

Spectra

•

Systems

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
FunderGrant Number

Swiss National Supercomputing Centre (CSCS)

s1122

Available on Infoscience
June 5, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/208346
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