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Advanced Quantum Technologies

Simulation of Grover Search with Polar CH 3 CN Molecules by Optimal Control Fields

Zuo-Yuan Zhang, Zhaoxi Sun, Jie‐Ru Hu, Jin‐Ming Liu

Published Feb 22, 2023• 6 citations
Publisher

Abstract

Abstract Theoretical schemes for the implementation of the Grover search algorithm are proposed based on ultracold polar molecules in an electric field. The molecular qubits and qudit are chosen as the field‐dressed states formed by the rotational modes of CH 3 CN. With the help of multi‐target optimal control theory, the microwave pulses for the elementary logic operations including the one‐qubit Hadamard gates and the conditional phase gates in a dipole‐dipole system are designed and the factorized Grover algorithm demonstrated using two coupled CH 3 CN molecules. To reduce the accumulation of imprecision and decoherence resulting from the combination of multiple elementary gates, the optimal pulses that can achieve the two‐qubit Hadamard gate and diffusion operation in one step are designed successfully. In this way, the probabilities to find the states corresponding to the desired elements in an unsorted database are enhanced to some extent. Moreover, the optimal pulse sequence suitable for a four‐level molecular qudit, which can be used to simulate the quantum search on a single CH 3 CN molecule with high fidelity, is designed. These results can shed some light on the physical realization of quantum computing based on ultracold polyatomic molecules.

DOI
10.1002/qute.202200129

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Abstract Theoretical schemes for the implementation of the Grover search algorithm are proposed based on ultracold polar molecules in an electric field. The molecular qubits and qudit are chosen as the field‐dressed states formed by the rotational modes of CH 3 CN. With the help of multi‐target optimal control theory, the microwave pulses for the elementary logic operations including the one‐qubit Hadamard gates and the conditional phase gates in a dipole‐dipole system are designed and the factorized Grover algorithm demonstrated using two coupled CH 3 CN molecules. To reduce the accumulation of imprecision and decoherence resulting from the combination of multiple elementary gates, the optimal pulses that can achieve the two‐qubit Hadamard gate and diffusion operation in one step are designed successfully. In this way, the probabilities to find the states corresponding to the desired elements in an unsorted database are enhanced to some extent. Moreover, the optimal pulse sequence suitable for a four‐level molecular qudit, which can be used to simulate the quantum search on a single CH 3 CN molecule with high fidelity, is designed. These results can shed some light on the physical realization of quantum computing based on ultracold polyatomic molecules.
Ultracold polar molecules have been considered as the possible candidates for quantum information processing due to their long coherence time and strong dipole-dipole interaction. In this paper, we consider three coupled polar molecules arranged in a linear chain and trapped in an electric field with gradient. By employing the pendular states of polar molecules as qubits, we successfully realize three-qubit quantum gates and quantum algorithms via the multi-target optimal control theory. Explicitly speaking, through the designs of the optimal laser pulses with multiple iterations, the triqubit Toffoli gate, the triqubit quantum adders, and the triqubit quantum Fourier transform can be achieved in only one operational step with high fidelities and large transition probabilities. Moreover, by combining the optimized Hadamard, oracle, and diffusion gate pulses, we simulate the Grover algorithm in the three-dipole system and show that the algorithm can perform well for search problems. In addition, the behaviors of the fidelity and the average transition probability with respect to iteration numbers are compared and analyzed for each gate pulse. Our findings could pave the way toward scalability for molecular quantum computing based on the pendular states and could be extended to implement multi-particle gate operation in the molecular system.
Abstract Quantum algorithms offer more enhanced computational efficiency in comparison to their classical counterparts when solving specific tasks. In this study, we implement the quantum permutation algorithm utilizing a polar molecule within an external electric field. The selection of the molecular qutrit involves the utilization of field-dressed states generated through the pendular modes of SrO. Through the application of multi-target optimal control theory, we strategically design microwave pulses to execute logical operations, including Fourier transform, oracle U f operation, and inverse Fourier transform within a three-level molecular qutrit structure. The observed high fidelity of our outcomes is intricately linked to the concept of the quantum speed limit, which quantifies the maximum speed of quantum state manipulation. Subsequently, we design the optimized pulse sequence to successfully simulate the quantum permutation algorithm on a single SrO molecule, achieving remarkable fidelity. Consequently, a quantum circuit comprising a single qutrit suffices to determine permutation parity with just a single function evaluation. Therefore, our results indicate that the optimal control theory can be well applied to the quantum computation of polar molecular systems.
Quantum walks are the quantum counterpart of classical random walks and have various applications in quantum information science. Polar molecules have rich internal energy structure and long coherence time and thus are considered as a promising candidate for quantum information processing. In this paper, we propose a theoretical scheme for implementing discrete-time quantum walks on a circle with dipole-dipole coupled SrO molecules. The states of the walker and the coin are encoded in the pendular states of polar molecules induced by an external electric field. We design the optimal microwave pulses for implementing quantum walks on a four-node circle and a three-node circle by multi-target optimal control theory. To reduce the accumulation of decoherence and improve the fidelity, we successfully realize a step of quantum walk with only one optimal pulse. Moreover, we also encode the walker into a three-level molecular qutrit and a four-level molecular ququart and design the corresponding optimal pulses for quantum walks, which can reduce the number of molecules used. It is found that all the quantum walks on a circle in our scheme can be achieved via optimal control fields with high fidelities. Our results could shed some light on the implementation of discrete-time quantum walks and high-dimensional quantum information processing with polar molecules.
We present a systematic approach to implementation of basic quantum logic gates operating on polar molecules in pendular states as qubits for a quantum computer. A static electric field prevents quenching of the dipole moments by rotation, thereby creating the pendular states; also, the field gradient enables distinguishing among qubit sites. Multi-target optimal control theory is used as a means of optimizing the initial-to-target transition probability via a laser field. We give detailed calculations for the SrO molecule, a favorite candidate for proposed quantum computers. Our simulation results indicate that NOT, Hadamard and CNOT gates can be realized with high fidelity, as high as 0.985, for such pendular qubit states.
We present a systematic approach to implementation of basic quantum logic gates operating on polar molecules in pendular states as qubits for a quantum computer. A static electric field prevents quenching of the dipole moments by rotation, thereby creating the pendular states; also, the field gradient enables distinguishing among qubit sites. Multi-target optimal control theory is used as a means of optimizing the initial-to-target transition probability via a laser field. We give detailed calculations for the SrO molecule, a favorite candidate for proposed quantum computers. Our simulation results indicate that NOT, Hadamard and CNOT gates can be realized with high fidelity, as high as 0.985, for such pendular qubit states.
We propose a scheme for achieving basic quantum gates using ultracold polar molecules in pendular states. The qubits are encoded in the YbF molecules trapped in an electric field with a certain gradient and coupled by the dipole-dipole interaction. The time-dependent control sequences consisting of multiple pulses are considered to interact with the pendular qubits. To achieve high-fidelity quantum gates, we map the control problem for the coupled molecular system into a Markov decision process and deal with it using the techniques of deep reinforcement learning (DRL). By training the agents over multiple episodes, the optimal control pulse sequences for the two-qubit gates of NOT, controlled NOT, and Hadamard are discovered with high fidelities. Moreover, the population dynamics of YbF molecules driven by the discovered gate sequences are analyzed in detail. Furthermore, by combining the optimal gate sequences, we successfully simulate the quantum circuit for entanglement. Our findings could offer new insights into efficiently controlling molecular systems for practical molecule-based quantum computing using DRL.