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Publication date: Mar 19, 2024
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.
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File name | Size | Description |
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structures.zip
MD5md5:18a0dc253f102c1844313a6064db71b7
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17.5 KiB | Bulk and polaron structures obtained with the various piecewise-linear functionals |
README.dat
MD5md5:be08f839591747e79ef81711778f2ab3
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472 Bytes | README |
2024.47 (version v1) [This version] | Mar 19, 2024 | DOI10.24435/materialscloud:36-ww |