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Physical Chemistry Chemical Physics

Optimal control of orientation and entanglement for two dipole–dipole coupled quantum planar rotors

Hongling Yu, Tak‐San Ho, HERSCHEL A. RABITZ

Published Jan 1, 2018• 18 citations
Publisher

Abstract

Optimal control simulations are performed for orientation and entanglement of two dipole-dipole coupled identical quantum rotors. The rotors at various fixed separations lie on a model non-interacting plane with an applied control field. It is shown that optimal control of orientation or entanglement represents two contrasting control scenarios. In particular, the maximally oriented state (MOS) of the two rotors has a zero entanglement entropy and is readily attainable at all rotor separations. Whereas, the contrasting maximally entangled state (MES) has a zero orientation expectation value and is most conveniently attainable at small separations where the dipole-dipole coupling is strong. It is demonstrated that the peak orientation expectation value attained by the MOS at large separations exhibits a long time revival pattern due to the small energy splittings arising form the extremely weak dipole-dipole coupling between the degenerate product states of the two free rotors. Moreover, it is found that the peak entanglement entropy value attained by the MES remains largely unchanged as the two rotors are transported to large separations after turning off the control field. Finally, optimal control simulations of transition dynamics between the MOS and the MES reveal the intricate interplay between orientation and entanglement.

DOI
10.1039/c8cp00231b

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Optimal control simulations are performed for orientation and entanglement of two dipole-dipole coupled identical quantum rotors. The rotors at various fixed separations lie on a model non-interacting plane with an applied control field. It is shown that optimal control of orientation or entanglement represents two contrasting control scenarios. In particular, the maximally oriented state (MOS) of the two rotors has a zero entanglement entropy and is readily attainable at all rotor separations. Whereas, the contrasting maximally entangled state (MES) has a zero orientation expectation value and is most conveniently attainable at small separations where the dipole-dipole coupling is strong. It is demonstrated that the peak orientation expectation value attained by the MOS at large separations exhibits a long time revival pattern due to the small energy splittings arising form the extremely weak dipole-dipole coupling between the degenerate product states of the two free rotors. Moreover, it is found that the peak entanglement entropy value attained by the MES remains largely unchanged as the two rotors are transported to large separations after turning off the control field. Finally, optimal control simulations of transition dynamics between the MOS and the MES reveal the intricate interplay between orientation and entanglement.
This paper presents a method for performing approximate optimal control simulations for quantum systems with multiple coupled degrees of freedom. The time evolution is simulated using the first-order Magnus expansion in the interaction picture, where the couplings between different degrees of freedom are treated as the perturbation. A numerical implementation procedure is presented that leverages upon pairwise couplings and the separability of the zeroth-order time evolution operator to achieve a reduced computational cost, which is analyzed with respect to the number of degrees of freedom. The formulation is compatible with gradient-free methods to optimize the control field, and a stochastic hill climbing algorithm is adopted for this purpose. As illustrations, optimal control simulations are performed for systems of two and three dipole-dipole-coupled molecular rotors under the influence of a control field. For the two-rotor system, the field is optimized to achieve either orientation or entanglement objectives. For the three-rotor system, the field is optimized either to orient all three rotors in the same direction or to orient one rotor in a particular direction while the other two rotors point in the opposite direction.
We perform quantum optimal control simulations, based on the Time-Dependent Hartree (TDH) approximation, for systems of three to five dipole-dipole coupled OCS rotors. A control electric field is used to steer all of the individual rotors, arranged in chains and regular polygons in a plane, toward either identical or unique objectives. The goal is to explore the utility of the TDH approximation to model the field-induced dynamics of multiple interacting rotors in the weak dipole-dipole coupling regime. A stochastic hill climbing approach is employed to seek an optimal control field that achieves the desired objectives at a specified target time. We first show that multiple rotors in chain and polygon geometries can be identically oriented in the same direction; these cases do not significantly depend on the presence of the dipole-dipole interaction. Additionally, in particular geometrical arrangements, we demonstrate that individual rotors can be uniquely manipulated toward different objectives with the same field. Specifically, it is shown that for a three rotor chain, the two end rotors can be identically oriented in a specific direction while keeping the middle rotor in its ground state, and for an equilateral triangle, two rotors can be identically oriented in a specific direction while the third rotor is oriented in the opposite direction. These multirotor unique objective cases exploit the shape of the field in coordination with dipole-dipole coupling between the rotors. Comparisons to numerically exact calculations, utilizing the TDH-determined fields, are given for all optimal control studies involving systems of three rotors.
Quantum tracking control aims to identify applied fields to steer the expectation values of particular observables along desired paths in time. The associated temporal fields can be identified by inverting the underlying dynamical equations for the observables. However, fields found in this manner are often plagued by undesirable singularities. In this paper we consider a planar molecular rotor and derive singularity-free tracking expressions for the fields that steer the expectation of the orientation of the rotor along the desired trajectories in time. Simulations are presented that utilize two orthogonal control electric fields to drive the orientation of the rotor along a series of designated tracks.
We have constructed free-time and fixed end-point optimal control theory for quantum systems and applied it to entanglement generation between rotational modes of two polar molecules coupled by dipole-dipole interaction. The motivation of the present work is to solve optimal control problems more flexibly by extending the popular fixed time and fixed end-point optimal control theory for quantum systems to free-time and fixed end-point optimal control theory. As a demonstration, the theory that we have constructed in this paper will be applied to entanglement generation in rotational modes of NaCl-NaBr polar molecular systems that are sensitive to the strength of entangling interactions. Our method will significantly be useful for the quantum control of nonlocal interaction such as entangling interaction, which depends crucially on the strength of the interaction or the distance between the two molecules, and other general quantum dynamics, chemical reactions, and so on.
Quantum entanglement and coherence are both essential physical resources in quantum theory. Cold polar molecules have long coherence time and strong dipole-dipole interaction and thus have been suggested as a platform for quantum information processing. In this paper, we employ the pendular states of the polar molecules trapped in static electric fields as the qubits, and put forward several theoretical schemes to generate the entanglement and coherence for two coupled dipoles by using optimal control theory. Through the designs of appropriate laser pulses, the transitions from the ground state to the Bell state and maximally coherent state can be realized with high fidelities 0.9906 and 0.9943 in the two-dipole system, respectively. Meanwhile, we show that the degrees of entanglement and coherence between the two pendular qubits are effectively enhanced with the help of optimized control fields. Furthermore, our schemes are generalized to the preparation of the Hardy state and even to the creation of arbitrary two-qubit states. Our findings can shed some light on the implementation of quantum information tasks with the molecular pendular states.