Jahn-Teller effect in density-functional theory
نویسندگان
چکیده
منابع مشابه
Density functional theory for the study of the multimode Jahn-Teller effect.
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combin...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2019
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.99.022502