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arXiv:2506.09865 · Physical Review Research

Rydberg atom arrays as quantum simulators for molecular dynamics

Simon Euchner, Igor Lesanovsky

Published Aug 27, 2025• 5 citations
arXivHTMLPDF

Abstract

Rydberg atoms held in optical tweezer arrays combine vibrational and electronic degrees of freedom that can be coupled and manipulated at a microscopic level. This opens opportunities for the quantum simulation of artificial molecular systems and offers in particular a platform for probing complex vibronic dynamics in controlled settings with increasing complexity. Tailored interatomic interactions and electron-phonon couplings yield handles for designing electronic state manifolds, for studying structural transitions, and for exploring nonclassical vibrational states near molecular instabilities. Furthermore, this quantum simulator opens opportunities for testing and quantifying the validity of fundamental concepts, such as the Born-Oppenheimer approximation and quantum corrections to it.

DOI
10.1103/r54t-myhc

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Rydberg atoms held in optical tweezer arrays combine vibrational and electronic degrees of freedom that can be coupled and manipulated at a microscopic level. This opens opportunities for the quantum simulation of artificial molecular systems and offers in particular a platform for probing complex vibronic dynamics in controlled settings with increasing complexity. Tailored interatomic interactions and electron-phonon couplings yield handles for designing electronic state manifolds, for studying structural transitions, and for exploring nonclassical vibrational states near molecular instabilities. Furthermore, this quantum simulator opens opportunities for testing and quantifying the validity of fundamental concepts, such as the Born-Oppenheimer approximation and quantum corrections to it.
Atoms confined in optical tweezer arrays constitute a platform for the implementation of quantum computers and simulators. State-dependent operations are realized by exploiting electrostatic dipolar interactions that emerge, when two atoms are simultaneously excited to high-lying electronic states, so-called Rydberg states. These interactions also lead to state-dependent mechanical forces, which couple the electronic dynamics of the atoms to their vibrational motion. We explore these vibronic couplings within an artificial molecular system in which Rydberg states are excited under so-called facilitation conditions. This system, which is not necessarily self-bound, undergoes a structural transition between an equilateral triangle and an equal-weighted superposition of distorted triangular states (Jahn-Teller regime) exhibiting spin-phonon entanglement on a micrometer distance. This highlights the potential of Rydberg tweezer arrays for the study of molecular phenomena at exaggerated length scales.
Coupling electronic and vibrational degrees of freedom of Rydberg atoms held in optical tweezer arrays offers a flexible mechanism for creating and controlling atom-atom interactions. We find that the state-dependent coupling between Rydberg atoms and local oscillator modes gives rise to two- and three-body interactions which are controllable through the strength of the local confinement. This approach even permits the cancellation of two-body terms such that three-body interactions become dominant. We analyze the structure of these interactions on two-dimensional bipartite lattice geometries and explore the impact of three-body interactions on system ground state on a square lattice. Focusing specifically on a system of ^{87}Rb atoms, we show that the effects of the multibody interactions can be maximized via a tailored dressed potential within a trapping frequency range of the order of a few hundred kilohertz and for temperatures corresponding to a >90% occupation of the atomic vibrational ground state. These parameters, as well as the multibody induced timescales, are compatible with state-of-the-art arrays of optical tweezers. Our work shows a highly versatile handle for engineering multibody interactions of quantum many-body systems in most recent manifestations on Rydberg lattice quantum simulators.
The rapid advancement of quantum science and technology has established Rydberg-atom arrays as a premier platform for exploring quantum many-body physics with exceptional precision and controllability. Traditionally, each atom is modeled as a spin degree of freedom with its spatial motion effectively frozen. This simplification has facilitated the discovery of a rich variety of novel equilibrium and nonequilibrium phases, including ZN{\mathbb{Z}}_{\text{N}}ZN​ symmetry-breaking orders and quantum scars. In this work, we investigate the consequences of incorporating atomic vibrations in optical tweezers, which give rise to spin-phonon coupling. For systems in thermal equilibrium, we find that this coupling leads to a new symmetry-breaking phase in the weak driving limit, as a result of induced three-spin interactions. Furthermore, we show that the violation of quantum thermalization in Z2{\mathbb{Z}}_{2}Z2​-ordered states is suppressed when spin-phonon coupling is introduced. Our results are readily testable in state-of-the-art Rydberg-atom array experiments.
Neutral Rydberg atoms trapped in optical tweezer arrays provide a platform for quantum simulation and computation. In this work, we investigate the Lamb-Dicke dynamics of coupled Rydberg atoms for different trapping frequencies. We model the atomic motion by both internal and motional degrees of freedom, in which the motional states arise due to the oscillation of each atom in optical tweezer traps due to the light-atom interaction. In this setup, the internal states are coupled to a laser light with a Rabi frequency, while each internal state of each atom is also harmonically trapped with a trap frequency that depends on the internal state. The impact of the coherent motion of the optical tweezers on the collective dynamics of the many-body Rydberg atoms is explored for varying Lamb-Dicke parameters and with different trap frequencies. We see the occurrence of dynamical phases e.g., Rabi oscillations in the decoupled limit, the limit torus phase for magic trapping, and the limit cycle phase as the trap frequency is further increased.
A frontier challenge in quantum science and technology is the construction of scalable quantum systems which can operate in regimes beyond classical simulatability. Such systems can be used as tools for simulating and exploring complex phenomena in quantum physics; they can also be used to benchmark and test quantum algorithms. Several experimental platforms, based on a variety of quantum mechanical building blocks, are currently being pursued with these goals in mind, with state-of-the-art systems capable of controlling up to around fifty particles. In this thesis, we present the development of a new platform based on individually controlled neutral atoms. In this approach, hundreds of individual atoms are trapped in an array of optical tweezers, and they are sorted in real-time into programmable geometries in one and two dimensions. After initialization of an array, atom interactions are switched on by coherent excitation to highly excited Rydberg states, resulting in a rich spin Hamiltonian. We experimentally advance several key aspects of this platform, developing new tools for controlling strongly interacting atom arrays and probing novel quantum phases and non-equilibrium dynamics. We additionally utilize Rydberg interactions to entangle atoms, demonstrating high fidelity universal quantum logic gates as well as the preparation of fully entangled Schrödinger cat states. This work highlights the prospects for scalable quantum simulation and quantum information processing beyond the limit of classical computation using neutral atom arrays.
Here, we propose a platform based on ultracold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two rotational states as the simulated electronic or nuclear degrees of freedom, in which their dipolar interactions induce the required attractive or repulsive interactions between them. We benchmark our proposal by studying the scattering of an electron or a proton against a hydrogen atom, showing the effect of electronic exchange and inelastic ionization as the mass ratio between the simulated nuclei and electrons-a tunable experimental parameter in our simulator-becomes comparable. These benchmarks illustrate how the simulator can qualitatively emulate phenomena like those appearing in molecular dynamical problems even if the simulated interaction occurs in two dimensions with a dipolar scaling. Beyond the molecular implementation proposed here, our proposal can be readily extrapolated to other atomic platforms, e.g., based on fermionic Rydberg atoms.