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Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics : Controlled dipole switching in lithium cyanide

  • We report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (doubles) approach. The method accounts for the correlation of ground and excited states, is capable of describing explicitly time-dependent, nonlinear phenomena, and is systematically improvable. Lithium cyanide serves as a molecular test system in which the charge distribution and hence the dipole moment are shown to be switchable, in a controlled fashion, by (a series of) laser pulses which induce selective, state-to-state electronic transitions. One focus of our time-dependent calculations is the question of how fast the transition from the ionic ground state to a specific excited state that is embedded in a multitude of other states can be made, without creating an electronic wave packet. (c) 2005 American Institute of Physics

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Author details:Pascal Krause, Tillmann KlamrothORCiDGND, Peter SaalfrankORCiDGND
ISSN:0021-9606
Publication type:Article
Language:English
Year of first publication:2005
Publication year:2005
Release date:2017/03/24
Source:Journal of Chemical Physics. - ISSN 0021-9606. - 123 (2005), 7, S. 7
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer review:Referiert
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