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• W3012113263 endingPage "054106" @default.
• W3012113263 startingPage "054106" @default.
• W3012113263 abstract "Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is also possible to explicitly include in the simulations a time-dependent laser pulse, thereby accessing the transient excitation regime. However, the complexity entailed in these calculations calls for in-depth analysis of the accessible and yet approximate (either dressed or bare) quantities, in order to evaluate their ability to provide us with a realistic picture of the simulated processes. In this work, we analyze the ultrafast dynamics of three small molecules (ethylene, benzene, and thiophene) excited by a resonant laser pulse in the framework of the adiabatic local-density approximation. The electronic response to the laser perturbation in terms of induced dipole moment and excited-state population is compared to the results given by an exactly solvable two-level model. In this way, we can interpret the charge-carrier dynamics in terms of simple estimators, such as the number of excited electrons. From the computed transient absorption spectra we unravel the appearance of nonlinear effects such as excited-state absorption and vibronic coupling. In this way, we observe that the laser excitation affects the vibrational spectrum by enhancing the anharmonicities therein while the coherent vibrational motion contributes to stabilize the electronic excitation already within a few tens of femtoseconds." @default.
• W3012113263 created "2020-03-23" @default.
• W3012113263 creator A5022693338 @default.
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• W3012113263 creator A5049001654 @default.
• W3012113263 creator A5071565085 @default.
• W3012113263 creator A5073014287 @default.
• W3012113263 date "2020-08-07" @default.
• W3012113263 modified "2023-10-11" @default.
• W3012113263 title "Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules" @default.
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• W3012113263 doi "https://doi.org/10.1063/5.0008194" @default.
• W3012113263 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32770886" @default.
• W3012113263 hasPublicationYear "2020" @default.
• W3012113263 type Work @default.
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• W3012113263 citedByCount "22" @default.

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