The Fermi–Löwdin self-interaction correction for ionization energies of organic molecules
نویسندگان
چکیده
منابع مشابه
Atomic self-interaction correction for molecules and solids
We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [[1] Phys. Rev. B 67, 125109 (2003)], is implemented in a code using localized numerical atomic orbital basis sets and is now suitable for both molecules and extended solids. After der...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0024776