Ab Initio Polaritonic Chemistry on Diverse Quantum Computing Platforms: Qubit, Qudit, and Hybrid Qubit-Qumode Architectures
arXiv:2506.12504 · doi:10.1103/1l5j-dfh4
Abstract
Trying to export ab initio polaritonic chemistry onto emerging quantum computers raises fundamental questions. A central one is how to efficiently represent both fermionic and bosonic degrees of freedom on the same platform, in order to develop computational strategies that can accurately capture strong electron-photon correlations at a reasonable cost for implementation on near-term hardware. Given the hybrid fermion-boson nature of polaritonic problem, one may legitimately ask: should we rely exclusively on conventional qubit-based platforms, or consider alternative computational paradigms? To explore this, we investigate in this work three strategies: qubit-based, qudit-based, and hybrid qubit-qumode approaches. For each platform, we design compact, physically motivated quantum circuit ansätze and integrate them within the state-averaged variational quantum eigensolver to compute multiple polaritonic eigenstates simultaneously. A key element of our approach is the development of compact electron-photon entangling circuits, tailored to the native capabilities and limitations of each hardware architecture. We benchmark all three strategies on a cavity-embedded H molecule, reproducing characteristic phenomena such as light-induced avoided crossings. Our results show that each platform achieves comparable accuracy in predicting polaritonic eigen-energies and eigenstates. However, with respect to quantum resources required the hybrid qubit-qumode approach offers the most favorable tradeoff between resource efficiency and accuracy, followed closely by the qudit-based method. Both of which outperform the conventional qubit-based strategy. Our work presents a hardware-conscious comparison of quantum encoding strategies for polaritonic systems and highlights the potential of higher-dimensional quantum platforms to simulate complex light-matter systems.
References in corpus (53)
- A variational eigenvalue solver on a quantum processor
- Hartree-Fock on a superconducting qubit quantum computer
- Qudits and high-dimensional quantum computing
- The Bloch Vector for N-Level Systems
- Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
- Bloch vectors for qudits
- A universal qudit quantum processor with trapped ions
- Simulating Physical Phenomena by Quantum Networks
- Quantum Electrodynamical Density-Functional Theory: Bridging Quantum Optics and Electronic-Structure Theory
- Subspace-search variational quantum eigensolver for excited states
- Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver
- Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
- Time-dependent density functional theory for many-electron systems interacting with cavity photons
- Fast Universal Control of an Oscillator with Weak Dispersive Coupling to a Qubit
- Ultracold polar molecules as qudits
- Asymptotically Optimal Quantum Circuits for d-level Systems
- Algebraic Approach to Interacting Quantum Systems
- Gated conditional displacement readout of superconducting qubits
- Practical trapped-ion protocols for universal qudit-based quantum computing
- Qudit versions of the qubit "pi-over-eight" gate
- Polaritonic Coupled-Cluster Theory
- Strong impact of light induced conical intersections on the spectrum of diatomic molecules
- Quantum Simulation of Quantum Field Theories in Trapped Ions
- Digital quantum computation of fermion-boson interacting systems
- Molecular orbital theory in cavity QED environments
- Criteria for Exact Qudit Universality
- Computer-inspired concept for high-dimensional multipartite quantum gates
- Digital Quantum Simulation of the Holstein Model in Trapped Ions
- A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states
- Quantum gates on hybrid qudits
- Universal qudit gate synthesis for transmons
- Quantum Phase Estimation with Time-Frequency Qudits in a Single Photon
- Quantum Error Correction of Qudits Beyond Break-even
- Time-efficient implementation of quantum search with qudits
- Qudit-Teleportation for photons with linear optics
- Disorder enhanced vibrational entanglement and dynamics in polaritonic chemistry
- Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver
- Molecular spin qudits for quantum simulation of light-matter interactions
- A quantum optics approach to photoinduced electron transfer in cavities
- Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
- Complete unitary qutrit control in ultracold atoms
- Qudit entanglers using quantum optimal control
- Qudits for decomposing multiqubit gates and realizing quantum algorithms
- Analytical energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction
- Conditional not displacement: fast multi-oscillator control with a single qubit
- Continuous-variable gate decomposition for the Bose-Hubbard model
- Noisy Qudit vs Multiple Qubits : Conditions on Gate Efficiency for Enhancing Fidelity
- Universal quantum computing with qubits embedded in trapped-ion qudits
- Quantum Computing Simulation of a Mixed Spin-Boson Hamiltonian and Its Performance for a Cavity Quantum Electrodynamics Problem
- Jaynes-Cummings model under monochromatic driving
- Digital-analog quantum computing of fermion-boson models in superconducting circuits
- State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states
- Simulating polaritonic ground states on noisy quantum devices