Recommended by

Indexed by

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

Stefano Falletta1*, Alfredo Pasquarello1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: stefanofalletta@g.harvard.edu, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:36-ww [version v1]

Publication date: Mar 19, 2024

How to cite this record

Stefano Falletta, Alfredo Pasquarello, Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states, Materials Cloud Archive 2024.47 (2024), https://doi.org/10.24435/materialscloud:36-ww


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 γDFT and the μDFT 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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.


File name Size Description
17.5 KiB Bulk and polaron structures obtained with the various piecewise-linear functionals
472 Bytes README


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the method is described)
S. Falletta, A. Pasquarello, J. Appl. Phys. 135, (2024) doi:10.1063/5.0197658


density-functional theory polarons piecewise linearity γDFT μDFT self-interaction

Version history:

2024.47 (version v1) [This version] Mar 19, 2024 DOI10.24435/materialscloud:36-ww