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New Journal of Physics

The role of anharmonicity and coupling in quantum computing based on vibrational qubits

C. Gollub, Ulrike Troppmann, Regina de Vivie‐Riedle

Published Apr 7, 2006• 58 citations
Publisher

Abstract

We analyse the effects of molecular characteristics on the structure of global quantum gates and the complexity of the resulting mechanisms systematically with the goal of rating a molecule's suitability for molecular quantum computing. One decisive property of a molecular vibration is the anharmonicity and in an extension to multimode systems the mode coupling has to be taken into account additionally. In a parametrized two-dimensional model system, we tune these characteristic properties and explore their effects on quantum gates. We find that the interplay of the anharmonicity and the coupling is of prime importance and leads to two basic control mechanisms for all systems. The features of quantum gate laser fields are explained with characteristic transition frequencies, determined by the molecular parameters, and the limits to obtain simple structures are identified.

DOI
10.1088/1367-2630/8/4/048

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We analyse the effects of molecular characteristics on the structure of global quantum gates and the complexity of the resulting mechanisms systematically with the goal of rating a molecule's suitability for molecular quantum computing. One decisive property of a molecular vibration is the anharmonicity and in an extension to multimode systems the mode coupling has to be taken into account additionally. In a parametrized two-dimensional model system, we tune these characteristic properties and explore their effects on quantum gates. We find that the interplay of the anharmonicity and the coupling is of prime importance and leads to two basic control mechanisms for all systems. The features of quantum gate laser fields are explained with characteristic transition frequencies, determined by the molecular parameters, and the limits to obtain simple structures are identified.
We developed an efficient approach to study the coherent control of vibrational state-to-state transitions. The approximations employed in our model are valid in the regime of the low vibrational excitation specific to the vibrational quantum computer. Using this approach we explored how the vibrational properties of a two-qubit system affect the accuracy of subpicosecond quantum gates. The optimal control theory and numerical propagation of laser-driven vibrational wave packets were employed. The focus was on understanding the effect of the three anharmonicity parameters of the system. In the three-dimensional anharmonicity parameter space we identified several spots of high fidelity separated by low fidelity planar regions. The seemingly complicated picture is explained in terms of interferences between different state-to-state transitions. Very general analytic relationships between the anharmonicity parameters and the frequencies are derived to describe the observed features. Geometrically, these expressions represent planes in the three-dimensional anharmonicity parameter space. Results of this work should help to choose a suitable candidate molecule for the practical implementation of the vibrational two-qubit system.
We explore how the globality of quantum logic operations is ensured in the context of optimal control theory when qubits are encoded in vibrational eigenstates of different normal modes and specially shaped laser fields act as quantum logic operations. In a two-qubit model system, transition mechanisms for optimized laser fields generating single qubit flips, local NOT and global NOT and controlled-NOT (CNOT) gates are investigated and compared. We evaluate the participation of vibrational eigenstates beyond the qubit basis in the global gate mechanisms and how different features of CNOT and NOT gates relate to the characteristics of the vibrational manifold. When a non-qubit normal mode interacting via anharmonic resonances is introduced, neither the global gate mechanisms nor the optimized laser fields show a significant increase in complexity. Similar features of the global quantum gates in both model systems indicate a generality of the deduced principles. Finally, a primary concept for a realization of global quantum gates in an actual experiment referring to state-of-the-art techniques is presented. The possible reconstruction of optimized laser fields with sequences of simple Gaussian subpulses is demonstrated and some critical parameters are deduced.
My thesis focuses on theoretical studies in the molecular quantum computing with vibrational qubits. We studied how the molecular vibrational properties affect the fidelity of the logic gates. Our approach is to encode states of the quantum information register into the vibrational eigenstates of a molecule and use the shaped laser pulse (femtosecond, infrared) to control the vibrational state-to-state transition. By using the Optimal Control Theory to shape a femtosecond laser and numerical propagation of laser-driven vibrational wave packets, we analyzed how the vibrational properties of a two-qubit system affect the accuracy of the quantum gates and how to effectively control the vibrational state-to-state transitions. From these studies, we found the anharmonicities are very important for the control of the vibrational state-to-state transitions and an intricate interplay between the frequencies and anharmonicities in the two-qubit system leads to the occurrence of resonances between different transitions in the vibrational manifold. Such resonances cause "leakage" of population into other vibrational states and hinder the control. From theoretical analysis of resonances, we formulate several criteria for selection of molecule for implementation of the vibrational two-qubit system. These criteria can help experimentalists to choose the best molecules to achieve accurate qubit transformations in the experiment.
Anharmonicities of vibrational modes allow controlling state-to-state transitions and encoding quantum information bits into vibrational eigenstates. Resonances between different transitions hinder the control. In this paper all resonances that can occur in a two-qubit system are identified and studied. Computational experiments are carried out using optimal control theory and numerical propagation of vibrational wave packets. Useful insight is obtained into the mechanisms of negative effect of these resonances onto the control tasks. A set of general criteria is derived for evaluation of candidate molecules for practical realization of vibrational two-qubit system. Several simple strategies for avoiding such resonances by choosing suitable vibrational characteristics (mode frequencies and anharmonicities) are proposed.
In a recent paper [D. Babikov, J. Chem. Phys. 121, 7577 (2004)], quantum optimal control theory was applied to analyze the accuracy of quantum gates in a quantum computer based on molecular vibrational eigenstates. The effects of the anharmonicity parameter of the molecule, the target time of the pulse, and the penalty function on the accuracy of the qubit transformations were investigated. We demonstrate that the effects of all the molecular and laser-pulse parameters can be explained utilizing the analytical pulse area theorem, which originates from the standard two-level model. Moreover, by analyzing the difference between the optimal control theory results and those obtained using the pulse area theorem, it is shown that extremely high quantum gate fidelity can be achieved for a qubit system based on vibrational eigenstates.
A model is developed to study the properties of a quantum computer that uses vibrational eigenstates of molecules to implement the quantum information bits and shaped laser pulses to apply the quantum logic gates. Particular emphasis of this study is on understanding how the different factors, such as properties of the molecule and of the pulse, can be used to affect the accuracy of quantum gates in such a system. Optimal control theory and numerical time-propagation of vibrational wave packets are employed to obtain the shaped pulses for the gates NOT and Hadamard transform. The effects of the anharmonicity parameter of the molecule, the target time of the pulse and of the penalty function are investigated. Influence of all these parameters on the accuracy of qubit transformations is observed and explained. It is shown that when all these parameters are carefully chosen the accuracy of quantum gates reaches 99.9%.