Gaussian wavepacket (GWP) methods are prevalent means of solving the nuclear time-dependent Schrodinger equation (TDSE) on classical computers. They consist of representing the nuclear wave function as a superposition of Gaussians. Here, we present a variational hybrid continuous-variable discrete-variable (CV-DV) algorithm for simulating adiabatic nuclear dynamics on qubit-oscillator quantum hardware. It encodes a superposition of frozen Gaussians (FGs) onto the qubit-oscillator register and evolves it according to the time-dependent variational principle (VP). We test two variants of the approach, one that evolves a single FG and another that evolves a superposition of FGs, on a set of prototypical 1D harmonic and anharmonic systems. We simulate the photoexcited state dynamics of SO2 using the single FG variant of the algorithm and compute its autocorrelation function on physical quantum hardware. For harmonic and Morse potentials, the variant evolving the superposition of FGs converges to the numerically exact solution as the number of Gaussians increases. In the case of the double-well potential, the algorithm simulates wavepacket bifurcation and recurrence correctly, and the ensuing irregular dynamics moderately well. Overall, this work establishes a pathway for simulating molecular dynamics on noisy intermediate-scale quantum devices.
Gaussian wavepacket (GWP) methods are prevalent means of solving the nuclear time-dependent Schrodinger equation (TDSE) on classical computers. They consist of representing the nuclear wave function as a superposition of Gaussians. Here, we present a variational hybrid continuous-variable discrete-variable (CV-DV) algorithm for simulating adiabatic nuclear dynamics on qubit-oscillator quantum hardware. It encodes a superposition of frozen Gaussians (FGs) onto the qubit-oscillator register and evolves it according to the time-dependent variational principle (VP). We test two variants of the approach, one that evolves a single FG and another that evolves a superposition of FGs, on a set of prototypical 1D harmonic and anharmonic systems. We simulate the photoexcited state dynamics of SO2 using the single FG variant of the algorithm and compute its autocorrelation function on physical quantum hardware. For harmonic and Morse potentials, the variant evolving the superposition of FGs converges to the numerically exact solution as the number of Gaussians increases. In the case of the double-well potential, the algorithm simulates wavepacket bifurcation and recurrence correctly, and the ensuing irregular dynamics moderately well. Overall, this work establishes a pathway for simulating molecular dynamics on noisy intermediate-scale quantum devices.
Continuous-variable-discrete-variable (CV-DV) quantum simulators offer a natural route to simulating bosonic dynamics relevant to many branches of physics and chemistry. However, programmable simulation of arbitrary dynamics is an outstanding challenge. In particular, simulating anharmonic dynamics, which is ubiquitous across the physical sciences, is challenging due to the highly harmonic nature of oscillators used in CV-DV simulators. Here, we experimentally demonstrate programmable CV-DV quantum simulation of anharmonic dynamics in a range of double-well potentials, implemented in a trapped-ion system. We synthesise the time-evolution operators using a bosonic-quantum-signal-processing subroutine, which allows the potential to be tuned between experiments by controlling classical experimental parameters. We observe coherent dynamics in various double-well potentials, where a wavepacket tunnels through the potential barrier, and we suppress this effect by programmatically introducing asymmetry.
A non-adiabatic nuclear wavepacket dynamics simulation of the H2O+ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and non-adiabatic coupling vectors are computed with algorithms for noisy intermediate-scale quantum devices, and time propagation is simulated with conventional methods for classical computers. The results of non-adiabatic transition dynamics from the D2 state to the D1 state reproduce the trend reported in previous studies, which suggests that this quantum–classical hybrid scheme may be a useful application for noisy intermediate-scale quantum devices.
We introduce two non-adiabatic semiclassical methods that employ two coupled Gaussian wavepackets, each one traveling on a separate diabatic potential energy surface. The wavepackets take the form of thawed Gaussians and are driven by classical equations of motion which account for the diabatic coupling. The classical equations of motion are derived in one case by enforcing the thawed Gaussian ansatz, while in the other the time-dependent variational principles to the thawed Gaussian ansatz. After a sanity check where both approximations reproduce Rabi oscillations, the methods are applied to two non-adiabatic potential energy scenarios. The first one involves two coupled displaced harmonic oscillators, as in a typical electron transfer reaction. The second one comprises a Morse potential coupled to an upper dissociative state, modeling a photo-dissociation process. In both scenarios, the variational thawed Gaussian approach is quite accurate, while the standard thawed Gaussian one fails to fully capture the non-adiabatic effects. Ultimately, non-adiabatic molecular dynamics is reproduced by means of two classical trajectories without introducing any artificial jump or other ad-hoc non-classical effects.
Hybrid continuous-variable (CV)-discrete-variable (DV) quantum systems present a promising direction for quantum computing by combining the high dimensional encoding capabilities of qumodes with the control offered by DV qubits on the coupled qumodes. There have been exciting recent progresses on hybrid CV-DV quantum computing, including variational algorithms, error correction, compiler-level optimizations for Hamiltonian simulation, etc. However, there is a lack of a standardized CV-DV benchmark suite for assessing various emerging hardware platforms and evaluating software optimizations on hybrid CV-DV circuits. In this work, we introduce a simulation and benchmarking framework for hybrid CV-DV circuits, implemented using Bosonic Qiskit-a tool specifically designed to model CV-DV systems, along with QuTip for functional correctness verification. We construct and characterize representative CV-DV benchmarks, including cat state generation, GKP state generation, CV-DV state transfers, hybrid quantum Fourier transform, variational quantum algorithms, Hamiltonian simulation, and Shor's algorithm. To assess circuit complexity and scalability, we define a feature map organized into two categories: general features (e.g., qubit/qumode count, gate counts) and CV-DV-specific features (e.g., Wigner negativity, energy, truncation cost). These metrics enable evaluation of both classical simulability and hardware resource requirements. Our results, including one benchmark on real hardware, demonstrate that hybrid CV-DV architectures are not only viable but well-suited for a range of computational tasks, from optimization to Hamiltonian simulation. This framework lays the groundwork for systematic evaluation and future development of hybrid quantum systems.
Hybrid quantum systems combining discrete-variable (DV) and continuous-variable (CV) subsystems arise across a broad range of physical platforms and enable quantum information processing beyond purely qubit-based designs. Their classical simulation, however, is challenging since computational costs of both CV and DV systems exponentially increase. In this paper, we introduce a simulation framework for CV--DV hybrid systems based on linear combination of Gaussian (LCoG) decomposition. We decompose the hybrid density matrix into blocks in a DV basis and represent each block as an LCoG expansion. Within the representation, Gaussian operations on the bosonic subsystem independently act on each Gaussian function. We derive analytic formulas describing how complex Gaussian functions transform under controlled Gaussian operations. We further extend the framework to controlled Gaussian channels with state-dependent Gaussian noise. The method avoids a Fock-space truncation for the CV subsystem, and the cost of updating each Gaussian term scales polynomially with the number of modes. The framework provides a general computational tool for analyzing hybrid quantum algorithms, quantum simulation protocols, and non-Gaussian state generation schemes. As an example, we simulate Gottesman--Kitaev--Preskill (GKP) state generation based on a cavity-QED system.
ConspectusSimulating molecular dynamics (MD) within a comprehensive quantum framework has been a long-standing challenge in computational chemistry. An exponential scaling of computational cost renders solving the time dependent Schrödinger equation (TDSE) of a molecular Hamiltonian, including both electronic and nuclear degrees of freedom (DOFs), as well as their couplings, infeasible for more than a few DOFs. In the Born-Oppenheimer (BO), or adiabatic, picture, electronic and nuclear parts of the wave function are decoupled and treated separately. Within this framework, the nuclear wave function evolves along potential energy surfaces (PESs) computed as solutions to the electronic Schrödinger equation parametrized in the nuclear DOFs. This approximation, together with increasingly elaborate numerical approaches to solve the nuclear time dependent Schrödinger equation (TDSE), enabled the treatment of up to a few dozens of degrees of freedom (DOFs). However, for particular applications, such as photochemistry, the BO approximation breaks down. In this regime of non-adiabatic dynamics, solving the full molecular problem including electron-nuclear couplings becomes essential, further increasing the complexity of the numerical solution. Although valuable methods such as multiconfigurational time-dependent Hartree (MCTDH) have been proposed for the solution of the coupled electron-nuclear dynamics, they remain hampered by an exponential scaling in the number of nuclear DOFs and by the difficulty of finding universal variational forms.In this Account, we present a perspective on novel quantum computational algorithms, aiming to alleviate the exponential scaling inherent to the simulation of many-body quantum dynamics. In particular, we focus on the derivation and application of quantum algorithms for adiabatic and non-adiabatic quantum dynamics, which include efficient approaches for the calculation of the BO potential energy surfaces (PESs). Thereafter, we study the time-evolution of a model system consisting of two coupled PESs in first and second quantization. In a first application, we discuss a recently introduced quantum algorithm for the evolution of a wavepacket in first quantization and exploit the potential quantum advantage of mapping its spatial grid representation to logarithmically many qubits. For the second demonstration, we move to the second quantization framework and review the scaling properties of two alternative time-evolution algorithms, namely, a variational quantum algorithm (VQA) (based on the McLachlan variational principle) and conventional Trotter-type evolution (based on a Lie-Trotter-Suzuki formula). Both methods clearly demonstrate the potential of quantum algorithms and their favorable scaling compared to the available classical approaches. However, a clear demonstration of quantum advantage in the context of molecular quantum dynamics may require the implementation of these algorithms in fault-tolerant quantum computers, while their application in near-term, noisy quantum devices is still unclear and deserves further investigation.