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arXiv:2605.22276 · Quantum Science and Technology

Asymmetric quantum Rabi model, trap-dipole resonance, and quantum gates with optically trapped ultracold polar molecules

Yan Lu, Xiao-Feng Shi

quant-phSubmitted May 21, 2026• Announced May 22, 2026• 0 citations• Revised May 22, 2026 (v2)
v1 · May 21, 2026v2 · May 22, 2026
arXivHTMLPDF

Abstract

Optically trapped ultracold polar molecules can have multiple long-lived states for coding quantum information, and can exhibit electric dipole-dipole interactions~(DDI) which enables entanglement generation. The general understanding on the quantized motion~(QM) of molecules in the traps is that it causes fluctuation of DDI. Here, we find that the molecular QM can realize an asymmetric quantum Rabi model, which is of specific importance in the study of fundamental physics. The molecular QM can also lead to an exotic trap-dipole resonance, resulting in excess population loss to uncoupled motional states, and, hence, should be avoided in a general quantum control over polar molecules. To examine the impact of QM on quantum computing based on polar molecules, we introduce two gate protocols, a fast iSWAP gate which can be realized by a global microwave pulse of pulse area smaller than $2π$, and a controlled-phase gate with an arbitrary controlled phase, and find that both gates can attain a high fidelity.

Journal reference
Quantum Sci. Technol. 11, 045077 (2026)
DOI
10.1088/2058-9565/aeaa7f
Comments
12 pages, 7 figures

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Optically trapped ultracold polar molecules can have multiple long-lived states for coding quantum information, and can exhibit electric dipole-dipole interactions~(DDI) which enables entanglement generation. The general understanding on the quantized motion~(QM) of molecules in the traps is that it causes fluctuation of DDI. Here, we find that the molecular QM can realize an asymmetric quantum Rabi model, which is of specific importance in the study of fundamental physics. The molecular QM can also lead to an exotic trap-dipole resonance, resulting in excess population loss to uncoupled motional states, and, hence, should be avoided in a general quantum control over polar molecules. To examine the impact of QM on quantum computing based on polar molecules, we introduce two gate protocols, a fast iSWAP gate which can be realized by a global microwave pulse of pulse area smaller than 2π2π2π, and a controlled-phase gate with an arbitrary controlled phase, and find that both gates can attain a high fidelity.
Optically trapped polar molecules are promising for quantum information processing, yet the accuracy of an entangling molecular gate is limited by the uncertainty of dipole-dipole interactions~(DDI) from the molecular motion in traps. We show that two πππ pulses of global microwave excitation can yield a high-fidelity controlled-phase gate when assisted by two single-qubit gates. The gate is resilient to the uncertainty of DDI because it does not rely on populating DDI-coupled states. Further, the controlled phase is fully tunable by varying the relative phase of the two global microwave pulses, and, hence, the gate can find applications in a wide range of quantum algorithms involving quantum Fourier transform. Moreover, we introduce a motional-mode separation technique to quantum mechanically study the influence of the molecular motion, which shows that the gate fidelity can be over 0.9999 with typical experimental conditions.
Ultracold polar molecules in optical lattices or tweezer arrays offer a promising platform for quantum information processing and simulation, thanks to their rich internal structure and long-range dipolar interactions. Recent experimental advances now allow precise control over individual molecules, enabling two-qubit gates based on the iSWAP gate. A key challenge is however the sensitivity to variations of the dipole-dipole interaction strength - stemming from motion of the molecules and uncertainty on the precise positioning of external confining potentials - that limits current gate fidelities. To address this, we develop a quantum optimal control framework, based on a perturbative approach, to design gates that are robust with respect to quasi-static deviations of Hamiltonian parameters, and provide criteria to evaluate a priori whether a gate can be made robust for a given control Hamiltonian. By applying these criteria to exchange-coupled qubits, as polar molecules, we demonstrate that robustness cannot be achieved with global controls only, but can be attained by breaking the exchange symmetry through local controls, such as a local detuning. We determine the robust time-optimal solution for realizing an iSWAP gate, show that the control pulses can be designed to be smooth functions, and achieve theoretical gate fidelities compatible with error correction under realistic parameters. Additionally, we show that certain entangled state preparations, such as Bell states, can be made robust even with global controls only. We demonstrate that, under the adiabatic approximation - where molecular motion occurs on timescales faster than that of the exchange interaction - the noise arising from thermal motion can be effectively treated as quasi-static variations of Hamiltonian parameters. This allows us to extend our treatment to the concrete experimental case of polar molecules.
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.
Polar molecules represent a promising platform for quantum simulation and computation protocols. Highly controllable arrays of optical tweezers are now accessible in experiments, allowing for unprecedented control of individual molecules. Motional dephasing is typically seen as an obstacle in quantum computing scenarios. Here, we instead consider using the trap structure as a resource for implementing efficient quantum gates. By numerically solving the two-body problem of dipoles trapped in separate tweezers, we identify trap-induced resonances that can serve as the mechanism for achieving state-dependent dynamics and can be further utilized for quantum sensing.
Ultracold polar molecules possess a manifold of long-lived molecular rotational states, which can be coherently controlled using microwave fields and entangled by the long-range dipole-dipole interactions between molecules. The ability to control these features at the individual molecule level provides a rich toolbox with which to engineer quantum simulations of exotic materials or build a molecular quantum computer. Until recently, this level of single molecule control has eluded researchers due to the challenges inherent in taming the complex internal structure of molecules. In this thesis, we demonstrate full control over the internal quantum states and coherent interactions of individual NaCs molecules in optical tweezers. This platform is based on coherent assembly of ultracold Na and Cs atoms trapped and cooled in separate arrays, before being magnetoassociated at a Feshbach resonance to form weakly-bound molecules. Using high-resolution spectroscopy of electronically excited molecular states, we identify an efficient two-photon pathway to the rovibrational ground state of NaCs that we use to prepare an array of ground state molecules in tweezers. We demonstrate a "magic ellipticity'' technique to eliminate differential light shifts between two molecular rotational states and achieve coherence times of up to 250(40) ms for a superposition of those states. We then show that we can rearrange molecules in an array to eliminate defects and perform single-shot readout of multiple rotational states using controlled molecule dissociation and imaging of constituent atoms at high magnetic field. Finally, we coherently control the dipole-dipole interactions between two molecules, producing a Bell state with a fidelity of 94(3) % and demonstrating a universal entangling iSWAP gate for qubits encoded in molecular hyperfine states.
We show that an array of polar molecules interacting with Rydberg atoms is a promising hybrid system for scalable quantum computation.Quantum information is stored in long-lived hyperfine or rotational states of molecules, which interact indirectly through resonant dipole-dipole interactions with Rydberg atoms.A two-qubit gate based on this interaction has a duration of 1 μs and an achievable fidelity of 99.9%.The gate has little sensitivity to the motional states of the particles-the molecules can be in thermal states, the atoms do not need to be trapped during Rydberg excitation, the gate does not heat the molecules, and heating of the atoms has a negligible effect.Within a large, static array, the gate can be applied to arbitrary pairs of molecules separated by tens of micrometres, making the scheme highly scalable.The molecule-atom interaction can also be used for rapid qubit initialization and efficient, nondestructive qubit readout, without driving any molecular transitions.Single-qubit gates are driven using microwave pulses alone, exploiting the strong electric dipole transitions between rotational states.Thus, all operations required for large-scale quantum computation can be done without moving the molecules or exciting them out of their ground electronic states.