Hole Localization in Molecular Crystals from Hybrid Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Hole localization in molecular crystals from hybrid density functional theory.
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error. With small organic molecules, we show that this scheme gives accurate descriptions of ionization and dimer dissociat...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2011
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.106.226403