التفاصيل البيبلوغرافية
| العنوان: |
Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states. |
| المؤلفون: |
Falletta, Stefano1 (AUTHOR) stefanofalletta@g.harvard.edu, Pasquarello, Alfredo1 (AUTHOR) |
| المصدر: |
Journal of Applied Physics. 4/7/2024, Vol. 135 Issue 13, p1-7. 7p. |
| مصطلحات موضوعية: |
*DENSITY functionals, *POLARONS |
| مستخلص: |
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 γ DFT and μ 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. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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