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Título

Simulating pump-probe photoelectron and absorption spectroscopy on the attosecond timescale with time-dependent density functional theory

Autor Giovannini, U. de; Brunetto, Gustavo; Castro, Alberto; Walkenhorst, Jessica; Rubio, Angel
Palabras clave ab initio calculations
Time-resolved spectroscopy
Attosecond dynamics
Single-molecule studies
Laser spectroscopy
Fecha de publicación 2013
EditorWiley-VCH
Citación ChemPhysChem 14(7): 1363-1376 (2013)
ResumenMolecular absorption and photoelectron spectra can be efficiently predicted with real-time time-dependent density functional theory. We show herein how these techniques can be easily extended to study time-resolved pump-probe experiments, in which a system response (absorption or electron emission) to a probe pulse is measured in an excited state. This simulation tool helps with the interpretation of fast-evolving attosecond time-resolved spectroscopic experiments, in which electronic motion must be followed at its natural timescale. We show how the extra degrees of freedom (pump-pulse duration, intensity, frequency, and time delay), which are absent in a conventional steady-state experiment, provide additional information about electronic structure and dynamics that improve characterization of a system. As an extension of this approach, time-dependent 2D spectroscopy can also be simulated, in principle, for large-scale structures and extended systems. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Versión del editorhttp://dx.doi.org/10.1002/cphc.201201007
URI http://hdl.handle.net/10261/95064
DOI10.1002/cphc.201201007
Identificadoresdoi: 10.1002/cphc.201201007
issn: 1439-4235
e-issn: 1439-7641
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