Optimization Schemes for Selective Molecular Cleavage with Tailored Ultrashort Laser Pulses

Details Optimization Schemes for Selective Molecular Cleavage with Tailored Ultrashort Laser Pulses Optimization Schemes for Selective Molecular Cleavage with Tailored Ultrashort Laser Pulses

2011-02-15

arxiv.org/abs/1102.3128v1

Physics

Atomic and Molecular Clusters

51 pages

Scientific paper

We present some approaches to the computation of ultra-fast laser pulses capable of selectively breaking molecular bonds. The calculations are based on a mixed quantum-classical description: The electrons are treated quantum mechanically (making use of time-dependent density-functional theory), whereas the nuclei are treated classically. The temporal shape of the pulses is tailored to maximise a control target functional which is designed to produce the desired molecular cleavage. The precise definition of this functional is a crucial ingredient: we explore expressions based on the forces, on the momenta and on the velocities of the nuclei. The algorithm used to find the optimum pulse is also relevant; we test both direct gradient-free algorithms, as well as schemes based on formal optimal control theory. The tests are performed both on one dimensional models of atomic chains, and on first-principles descriptions of molecules.

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