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|Type:||Artigo de periódico|
|Title:||Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory|
|Author:||De Giovannini, U|
|Abstract:||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 pumpprobe 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.|
|Subject:||ab initio calculations|
|Editor:||Wiley-v C H Verlag Gmbh|
|Citation:||Chemphyschem. Wiley-v C H Verlag Gmbh, v. 14, n. 7, n. 1363, n. 1376, 2013.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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