منابع مشابه
Koopmans' springs to life.
The meaning of orbital energies (OOEs) in Kohn-Sham (KS) density functional theory (DFT) is subject to a longstanding controversy. In local, semilocal, and hybrid density functionals (DFs) a Koopmans' approach, where OOEs approximate negative ionization potentials (IPs), is unreliable. We discuss a methodology based on the Baer-Neuhauser-Livshits range-separated hybrid DFs for which Koopmans' a...
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ژورنال
عنوان ژورنال: Scientific American
سال: 1903
ISSN: 0036-8733
DOI: 10.1038/scientificamerican09121903-23153csupp