Optimal control of molecular motion for δ-target probability density

A new δ-target approach is presented to solve the problem of steering a molecular system to a desirable geometrical configuration by an electromagnetic field. The δ-target technique is shown to provide good control, and the advantages of the δ-target approach are analyzed. In particular, in the weak field limit the computational difficulties are considerably simplified: the control problem reduces to a task of propagating the δ-target wave function with the Hamiltonian of the molecular system independent of time. This simplification is of principal importance as it permits applications of optimal control theory to chemically interesting larger molecular systems.