期刊
PHYSICAL REVIEW A
卷 104, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.104.012815
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资金
- Bavarian State Ministry of Science, Research, and the Arts for the Collaborative Research Network Solar Technologies go Hybrid [SFB840]
We simulate photoemission from an electronically excited system by computing electron density escape in real space in real time. For a one-electron system, angular resolved photoemission can be interpreted as the mapping of a previously unoccupied orbital. In the molecule perylene-3,4,9,10-tetracarboxylic dianhydride, angular resolved photoemission reveals signatures of the many-particle character of the first electronic excitation.
We simulate the photoemission from an electronically excited system by computing the escape of electron density in real space using time-dependent density functional theory in real time. We show that for a one-electron system, the angular resolved photoemission after an initial excitation can be interpreted as the mapping of a previously unoccupied orbital. For the molecule perylene-3,4,9,10-tetracarboxylic dianhydride, the angular resolved photoemission (ARPES) calculated after a preceding pump pulse reveals signatures of the many-particle character of the first electronic excitation: The photoemission results from more than one time-dependent orbital, and comparing the ARPES pattern to a particle-hole analysis of the first electronic excitation confirms that the excitation does not just correspond to one electron having been moved into a previously empty orbital, but is a superposition of several single-particle excitations.
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