期刊
NEW JOURNAL OF PHYSICS
卷 10, 期 -, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1367-2630/10/4/043018
关键词
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We derive a many-body method to evaluate photoelectron spectra of atoms, molecules and clusters from first principles. The excitation energies and the spectroscopic factors are calculated from the linear-response time-dependent density functional theory. The method is applied to noble metal anions, anionic clusters and to neutral small molecules. Our approach shows significant improvement over a simple single-particle treatment and gives an insight into the necessary conditions under which the single-particle picture holds. The consideration of the spectroscopic factor is shown to be crucial for the correct description of inner valence photoelectron peaks.
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