Optimal Control Theory for Electronic Structure Methods
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Optimal control theory (OCT) is a branch of mathematics that deals with the problem of finding optimal trajectories for dynamical systems. It can be used in combination with time-dependent quantum mechanical methods that describe the evolution of the electronic and/or nuclear wave functions of atoms, molecules, or materials in the presence of external perturbations, such as electromagnetic fields. OCT may then find the optimal shape of those external perturbations: the optimal character is defined in terms of a functional of the behavior of the system. This chapter provides a brief description of the basic elements of the theory and an overview of its applications to quantum dynamics and electronic structure.
This work was supported by the Ministerio de Economía y Competitividad (MINECO) grants FIS2013-46159-C3-P2, FIS2017-82426-P, and FIS2014-61301-EXP.
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