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Handbook of Materials Modeling pp 469–489Cite as

Optimal Control Theory for Electronic Structure Methods

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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.

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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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Authors and Affiliations

  1. ARAID Foundation and Institute for Biocomputation and Physics of Complex Systems of the University of Zaragoza, Zaragoza, Spain

    Alberto Castro

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  1. Alberto Castro
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Correspondence to Alberto Castro .

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Editors and Affiliations

  1. Institute of Physics, Swiss Federal Institute of Technology – Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science and Engineering, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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Castro, A. (2020). Optimal Control Theory for Electronic Structure Methods. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_4

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