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Título: | Simulating pump-probe photoelectron and absorption spectroscopy on the attosecond timescale with time-dependent density functional theory |
Autor: | Giovannini, Umberto de CSIC ORCID; Brunetto, Gustavo; Castro, Alberto; Walkenhorst, Jessica CSIC; Rubio, Angel CSIC ORCID | Palabras clave: | Ab initio calculations Time-resolved spectroscopy Attosecond dynamics Single-molecule studies Laser spectroscopy |
Fecha de publicación: | 2013 | Editor: | Wiley-VCH | Citación: | ChemPhysChem 14(7): 1363-1376 (2013) | Resumen: | Molecular 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 editor: | http://dx.doi.org/10.1002/cphc.201201007 | URI: | http://hdl.handle.net/10261/95064 | DOI: | 10.1002/cphc.201201007 | Identificadores: | doi: 10.1002/cphc.201201007 issn: 1439-4235 e-issn: 1439-7641 |
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Simulating pump-probe.pdf | 1,98 MB | Adobe PDF | Visualizar/Abrir |
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