First-principles Green's Function Study on Electronic Excited States of Molecules
نویسندگان
چکیده
منابع مشابه
Comment on "Prediction of electronic excited states of adsorbates on metal surfaces from first principles".
We present the first ab initio prediction of localized electronic excited states in a periodically infinite condensed phase, a heretofore intractable goal. In particular, we examined local excitations within a CO molecule adsorbed on Pd(111). The calculation allows a configuration interaction treatment of a local region, while its interaction with the extended condensed phase is described via a...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2006
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/29/1/006