Optimal control in a dissipative system: Vibrational excitation of CO∕Cu(100) by IR pulses

Beyvers, Stephanie; Ohtsuki, Yukiyoshi; Saalfrank, Peter

doi:10.1063/1.2206593

Cited by 46 publications

(43 citation statements)

References 57 publications

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“…The IR excitation on the one hand, and vibrationelectron coupling on the other, are treated by using optimal control theory in an open-system density matrix frame, similar to Ref. [25]. The vibration-electron coupling will be estimated from cluster calculations and perturbation theory [26,27].…”

Section: Introductionmentioning

confidence: 99%

Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001)

et al. 2007

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Section: Introductionmentioning

confidence: 99%

Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001)

et al. 2007

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“…For the same reason as mentioned in 72 , the precise values of the pure dephasing rates are of no concern in the present calculations. To check the mixedness of the reduced density matrix in the Hilbert space of our interest (CO stretch and CO-surface stretch modes), we explicitly define it by…”

Section: Frfp-oct In Dissipative Mediamentioning

confidence: 54%

“…The total dephasing rate is given by Table IV of 72 . For the same reason as mentioned in 72 , the precise values of the pure dephasing rates are of no concern in the present calculations.…”

Section: Frfp-oct In Dissipative Mediamentioning

confidence: 99%

Quantum Computing and Optimal Control Theory

Mishima¹

2012

Some Applications of Quantum Mechanics

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IntroductionIn recent years, quantum computing and quantum information science have become one of the most important and attractive research areas in a variety of disciplines, e. g., mathematics, information science, physics, chemistry, etc 1 . These new kinds of technologies are predicted to be much more advantageous compared with the classical computers and classical information science and the benefit obtained by these technologies is assumed to be beyond measure in our every-day life. For instance, quantum computers are predicted to be able to solve mathematical problems that today's fastest computers could not solve in years. In particular, entanglement or entangled state plays a key role for quantum computing and quantum information processing. For example, arbitrary quantum states of two-level system can be teleported through classical communication with the help of maximally entangled Bell state from one place to other macroscopic distant places (quantum teleportation) 2 , which has no counterpart in classical mechanics. As opposed to the quantum teleportation, classical information can be teleported by using the maximally entangled Bell state (superdense coding) 3 . Needless to say, entanglement is also an essential ingredient in quantum computing 1 . At present, theoretical investigations of the mechanism of quantum computing and quantum information science have become mature although some of the important theoretical problems, e. g., definition of entanglement degree of multipartite systems, have not yet been solved and are still controversial. Yet, one can say that we are now reaching a stage of experimental realizations of quantum computing and quantum information processing proposed and investigated theoretically and numerically. To apply quantum computing and quantum information processing to realistic quantum systems, a number of microscopic quantum systems have been proposed. Just to mention a few, cavity quantum electrodynamics (cavity QED) 4 , trapped ions 5 -7 , neutral atoms trapped in optical lattices 8 , nuclear magnetic resonance (NMR) 9, 10 , superconducting circuits 11 , silicon-based nuclear spin 12 , diamond-based quantum computer 13, 14 are some of the promising candidates of quantum computing devices. However, investigation of utilization of molecular internal degrees of freedom for quantum computing and quantum information science, in particular, electronic, vibrational, and rotational degrees of freedom, is still in its infancy. Although molecules are also quantum systems, very few chemists have yet examined how to use molecular internal degrees of

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“…34,37,38 Simulation of systems coupled to an environment is still more challenging and requires a detailed knowledge of the system-bath coupling. Control in open quantum systems has been treated in the Redfield, [39][40][41][42][43] Lindblad, [44][45][46][47] or non-Markovian formalisms. [48][49][50][51][52] In recent work, 53,54 we have presented an OCT simulation of an isomerization in a one-dimensional reaction path model coupled to an environment described by a bath of harmonic oscillators.…”

Section: Introductionmentioning

confidence: 99%

Optimal control of a Cope rearrangement by coupling the reaction path to a dissipative bath or a second active mode

Chenel

Meier

Dive

et al. 2015

The Journal of Chemical Physics

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Articles you may be interested inIncorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths J. Chem. Phys. 136, 144109 (2012) We compare the strategy found by the optimal control theory in a complex molecular system according to the active subspace coupled to the field. The model is the isomerization during a Cope rearrangement of Thiele's ester that is the most stable dimer obtained by the dimerization of methyl-cyclopentadienenylcarboxylate. The crudest partitioning consists in retaining in the active space only the reaction coordinate, coupled to a dissipative bath of harmonic oscillators which are not coupled to the field. The control then fights against dissipation by accelerating the passage across the transition region which is very wide and flat in a Cope reaction. This mechanism has been observed in our previous simulations [Chenel et al., J. Phys. Chem. A 116, 11273 (2012)]. We compare here, the response of the control field when the reaction path is coupled to a second active mode. Constraints on the integrated intensity and on the maximum amplitude of the fields are imposed limiting the control landscape. Then, optimum field from one-dimensional simulation cannot provide a very high yield. Better guess fields based on the two-dimensional model allow the control to exploit different mechanisms providing a high control yield. By coupling the reaction surface to a bath, we confirm the link between the robustness of the field against dissipation and the time spent in the delocalized states above the transition barrier. C 2015 AIP Publishing LLC.[http://dx

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Optimal control in a dissipative system: Vibrational excitation of CO∕Cu(100) by IR pulses

Cited by 46 publications

References 57 publications

Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001)

Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001)

Quantum Computing and Optimal Control Theory

Optimal control of a Cope rearrangement by coupling the reaction path to a dissipative bath or a second active mode

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