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Optimal Control Theory for Electronic Structure Methods

  • Alberto CastroEmail author
Reference work entry
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Abstract

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.

Notes

Acknowledgments

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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Copyright information

© Springer Nature Switzerland AG 2020

Authors and Affiliations

  1. 1.ARAID Foundation and Institute for Biocomputation and Physics of Complex Systems of the University of ZaragozaZaragozaSpain

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