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Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

Chimia (2013-08-24)
Basile F E Curchod, Thomas J Penfold, Ursula Rothlisberger, Ivano Tavernelli
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.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Lithium fluoride, powder, <100 μm, ≥99.98% trace metals basis
Sigma-Aldrich
Lithium fluoride, ≥99.99% trace metals basis
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Lithium fluoride, powder, -300 mesh
Sigma-Aldrich
Lithium fluoride, BioUltra, ≥99.0% (F)
Sigma-Aldrich
Lithium fluoride, Precipitated, 99.995%
Sigma-Aldrich
Lithium-6Li fluoride, 95 atom % 6Li, 99% (CP)