Local Control Theory: Recent Applications to Energy and Particle Transfer Processes in Molecules

Engel, Volker; Meier, Christoph; Tannor, David J.

doi:10.1002/9780470431917.ch2

Cited by 53 publications

(58 citation statements)

References 212 publications

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“…The number of propagations may be significantly reduced compared to gradientbased optimization, provided a small basis is sufficient to represent the control. (iii) local control theory: it determines the control field from instantaneous dynamical properties of the system by requiring monotonic increase or decrease of a performance index [124,125]. Under wellestablished conditions [126], the system converges asymptotically towards the target.…”

Section: Numerical Optimal Control -State Of the Artmentioning

confidence: 99%

Training Schrödinger’s cat: quantum optimal control

et al. 2015

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Abstract. It is control that turns scientific knowledge into useful technology: in physics and engineering it provides a systematic way for driving a dynamical system from a given initial state into a desired target state with minimized expenditure of energy and resources. As one of the cornerstones for enabling quantum technologies, optimal quantum control keeps evolving and expanding into areas as diverse as quantumenhanced sensing, manipulation of single spins, photons, or atoms, optical spectroscopy, photochemistry, magnetic resonance (spectroscopy as well as medical imaging), quantum information processing and quantum simulation. In this communication, state-of-the-art quantum control techniques are reviewed and put into perspective by a consortium of experts in optimal control theory and applications to spectroscopy, imaging, as well as quantum dynamics of closed and open systems. We address key challenges and sketch a roadmap for future developments. ForewordThe authors of this paper represent the QUAINT consortium, a European Coordination Action on Optimal Control of Quantum Systems, funded by the European Commission Framework Programme 7, Future Emerging Technologies FET-OPEN programme and the Virtual Facility for Quantum Control (VF-QC). This consortium has considerable expertise in optimal control theory and its applications to quantum systems, both in existing areas, such as spectroscopy and imaging, and in emerging quantum technologies, such as quantum information processing, quantum communication, quantum simulation a e-mail: fwm@lusi.uni-sb.de and quantum sensing. The list of challenges for quantum control has been gathered by a broad poll of leading researchers across the communities of general and mathematical control theory, atomic, molecular-, and chemical physics, electron and nuclear magnetic resonance spectroscopy, as well as medical imaging, quantum information, communication and simulation. 144 experts in these fields have provided feedback and specific input on the state of the art, mid-term and long-term goals. Those have been summarized in this document, which can be viewed as a perspectives paper, providing a roadmap for the future development of quantum control. Because such an endeavour can hardly ever be complete (there are many additional areas of quantum control applications, such as spintronics, nano-optomechanical technologies etc.), this roadmap

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Section: Numerical Optimal Control -State Of the Artmentioning

confidence: 99%

Training Schrödinger’s cat: quantum optimal control

et al. 2015

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“…In LCT, one typically calculates the field at each time step to ensure the increase/decrease in the expectation value of an operator of interest, such as an electronic state population, vibrational state population, or nuclear momentum 15,124–126,132,133 . Being computationally much faster than optimal control theory, and being more flexible, LCT is widely considered as the method of choice to achieve coherent control of larger systems.…”

Section: Theorymentioning

confidence: 99%

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Antipov

Bhattacharyya

Hage

et al. 2017

Structural Dynamics

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Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research “Molecular Ultrafast Science and Technology,” are presented: These include Bohmian dynamics description of the collision of H with H2, local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase.

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“…A further development is to consider how a time-dependent electric field can be shaped such that it can control the population of a specific electronic excited state. In our recent work [41,42], we have investigated the use of local control theory (LCT) [43] in the context of TSH/LR-TDDFT. Our implementation was tested on the diatomic molecule lithium fluoride (LiF).…”

Section: Local Control Theory Within Trajectory Surface Hoppingmentioning

confidence: 99%

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Curchod

Penfold²,

Röthlisberger

et al. 2013

Open Physics

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Abstract:We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the BornOppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed. PACS

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Local Control Theory: Recent Applications to Energy and Particle Transfer Processes in Molecules

Cited by 53 publications

References 212 publications

Training Schrödinger’s cat: quantum optimal control

Training Schrödinger’s cat: quantum optimal control

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

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