Journal
PHYSICAL REVIEW LETTERS
Volume 117, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.117.183001
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Funding
- Deutsche Forschungsgemeinschaft (DFG) [Graduiertenkolleg 1640]
- Bavarian State Ministry of Science, Research
- Arts for the Collaborative Research Network Solar Technologies go Hybrid
- DFG [GRK1221, SCHO-1260/4-1, SCHO-1260/5-1, RE1469/9-1]
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Angle-resolved photoemission spectroscopy has been developed to a very high accuracy. However, effects that depend sensitively on the state of the emitted photoelectron were so far hard to compute for real molecules. We here show that the real-time propagation approach to time-dependent density functional theory allows us to obtain final-state effects consistently from first principles and with an accuracy that allows for the interpretation of experimental data. In a combined theoretical and experimental study we demonstrate that the approach captures three hallmark effects that are beyond the final-state plane-wave approximation: emission perpendicular to the light polarization, circular dichroism in the photoelectron angular distribution, and a pronounced energy dependence of the photoemission intensity.
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