title: Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.
abstract: The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.
authors: Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne.
authors: Basile F E
authors: BF
authors: Curchod
authors: Thomas J
authors: TJ
authors: Penfold
authors: Ursula
authors: U
authors: Rothlisberger
authors: Ivano
authors: I
authors: Tavernelli
mesh_terms: D005459:Fluorides / Q000737:chemistry*; D018020:Lithium Compounds / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D011930:Reaction Time; D013499:Surface Properties
chemical_list: D018020:Lithium Compounds; C027651:lithium fluoride; D005459:Fluorides