Stefano Falletta^1*, Alfredo Pasquarello^1*

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

Description

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

Files

File name	Size	Description
structures.zip MD5md5:18a0dc253f102c1844313a6064db71b7	17.5 KiB	Bulk and polaron structures obtained with the various piecewise-linear functionals
README.dat MD5md5:be08f839591747e79ef81711778f2ab3	472 Bytes	README

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External references

Keywords

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