Michael Walter and Hannu Häkkinen 2008 New J. Phys. 10 043018 doi:10.1088/1367-2630/10/4/043018
Photoelectron spectra from first principles: from the many-body to the single-particle picture
Michael Walter1,3 and Hannu Häkkinen1,2
Show affiliationsWe 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.
- PACS
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33.60.+q Photoelectron spectra
31.15.E- Density-functional theory
- Subjects
- Dates
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Issue 4 (April 2008)
Received 2 January 2008
Published 14 April 2008
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Photoelectron spectra from first principles: from the many-body to the single-particle picture
Michael Walter and Hannu Häkkinen 2008 New J. Phys. 10 043018
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