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Controlling molecular reactivity by shaped laser pulses is a long-standinggoal in chemistry. Here we suggest a direct optimal control approach whichcombines external pulse optimization with other control parameters arising inthe upcoming field of vibro-polaritonic chemistry, for enhanced controllabilityThe direct optimal control approach is characterized by a simultaneoussimulation and optimization paradigm, meaning that the equations of motion arediscretized and converted into a set of holonomic constraints for a nonlinearoptimization problem given by the control functional. Compared with indirectoptimal control this procedure offers great flexibility such as final time orHamiltonian parameter optimization. Simultaneous direct optimal control(SimDOC) theory will be applied to a model system describing H-atom transfer ina lossy Fabry-P\'erot cavity under vibrational strong coupling conditions.Specifically, optimization of the cavity coupling strength and thus of thecontrol landscape will be demonstrated.

Shaping the Laser Control Landscape of a Hydrogen Transfer Reaction by Vibrational Strong Coupling. A Direct Optimal Control Approach