Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably approximating deep circuits representing potential landscapes becomes crucial for simulating real quantum systems. Variationally approximating unitaries allows for shallower circuits and accuracy tunable to hardware fidelity, so long as the observable quantities are preserved. We show the variational compression of Trotter terms preserve reaction rate coefficients via classical emulation of a hybrid quantum-classical optimization method, as well as fast-forwarded adiabatic dynamics on quantum hardware. Compressed circuits can be incorporated with product-formula-based time evolution to approximate dynamics of a particle in two coupled harmonic potentials, allowing tunability when removing high-cost qubit interactions. Approximate rate coefficients are recovered after substituting terms in a nonadiabatic dynamic process, giving proof-of-principle for observable preservation under variational optimization. Attention is paid to minimizing qubit and gate-count resources.
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably approximating deep circuits representing potential landscapes becomes crucial for simulating real quantum systems. Variationally approximating unitaries allows for shallower circuits and accuracy tunable to hardware fidelity, so long as the observable quantities are preserved. We show the variational compression of Trotter terms preserve reaction rate coefficients via classical emulation of a hybrid quantum-classical optimization method, as well as fast-forwarded adiabatic dynamics on quantum hardware. Compressed circuits can be incorporated with product-formula-based time evolution to approximate dynamics of a particle in two coupled harmonic potentials, allowing tunability when removing high-cost qubit interactions. Approximate rate coefficients are recovered after substituting terms in a nonadiabatic dynamic process, giving proof-of-principle for observable preservation under variational optimization. Attention is paid to minimizing qubit and gate-count resources.
The theoretical investigation of nonadiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the unfavorable scaling of the computational resources as a function of the system size. While quantum computing exhibits proven quantum advantage for the simulation of real-time dynamics, the study of quantum algorithms for the description of nonadiabatic phenomena is still unexplored. In this Letter, we propose a quantum algorithm for the simulation of fast nonadiabatic chemical processes together with an initialization scheme for quantum hardware calculations. In particular, we introduce a first-quantization method for the time evolution of a wave packet on two coupled harmonic potential energy surfaces (Marcus model). In our approach, the computational resources scale polynomially in the system dimensions, opening up new avenues for the study of photophysical processes that are classically intractable.
We propose a variational alternative to the Trotter-Suzuki decomposition that provides greater control over errors while preserving the unitary structure of time evolution. The variational parameters in our ansatz are derived from a global action principle, where Euler-Lagrange equations govern their optimal dynamics. Unlike conventional wavefunction-based variational methods, our approach specifically targets the time evolution operation and this allows a single set of optimized parameters to be applied to any initial state for a fixed Hamiltonian avoiding costly optimization procedures. Our method outperforms the standard Trotter-Suzuki formulas, typically achieving higher accuracy than higher-order Suzuki schemes. This translates directly to quantum computing applications, where it enables the design of quantum circuits with fewer gates which reduces noise and improves precision. Although we focus on quantum dynamics, the method is broadly applicable to problems involving general time-evolution operators. Applied to various model Hamiltonians, our approach reduces errors by factors of 2 to 5 compared to Trotter-Suzuki decompositions, demonstrating its promise for accurate quantum simulation with improved efficiency. In certain cases, the variational ansatz achieves higher accuracy than more complex higher-order Suzuki formulas while reducing the gate count by nearly half within a single circuit layer. Furthermore, we derive approximate analytical expressions for the variational parameters up to cubic order in time, valid for generic Hamiltonians. These approximations enable long-time quantum simulations with improved accuracy over equivalent Suzuki decompositions, providing ready-to-use evolution formulas that match Suzuki's gate complexity while delivering better performance.
We propose a variational alternative to the Trotter-Suzuki decomposition that provides greater control over errors while preserving the unitary structure of time evolution. The variational parameters in our ansatz are derived from a global action principle, where Euler-Lagrange equations govern their optimal dynamics. Unlike conventional wavefunction-based variational methods, our approach specifically targets the time evolution operation, and this allows a single set of optimized parameters to be applied to any initial state for a fixed Hamiltonian avoiding costly optimization procedures. Our method outperforms the standard Trotter-Suzuki formulas, typically achieving higher accuracy than higher-order Suzuki schemes. This translates directly to quantum computing applications, where it enables the design of quantum circuits with fewer gates, which reduces noise and improves precision. Although we focus on quantum dynamics, the method is broadly applicable to problems involving general time-evolution operators. Applied to various model Hamiltonians, our approach reduces errors by factors of 2 to 5 compared to Trotter-Suzuki decompositions, demonstrating its promise for accurate quantum simulation with improved efficiency. In certain cases, the variational ansatz achieves higher accuracy than more complex higher-order Suzuki formulas while reducing the gate count by nearly half within a single circuit layer. Furthermore, we derive approximate analytical expressions for the variational parameters up to cubic order in time, valid for generic Hamiltonians. These approximations enable long-time quantum simulations with improved accuracy over equivalent Suzuki decompositions, providing ready-to-use evolution formulas that match Suzuki's gate complexity while delivering better performance.
Counterdiabatic (CD) driving is a powerful technique for accelerating adiabatic quantum computing. However, it becomes self-limiting in complex optimizations like the Sherrington-Kirkpatrick model: long evolution times T needed to traverse crossings force the CD strength to scale as 1/T, causing it to vanish before convergence and wasting the quantum resources invested in its implementation. We break this trade-off with a Hybrid adaptive variational quantum dynamics simulation (HAVQDS). HAVQDS combines adaptive real-time evolution for circuit compression with imaginary-time steps that suppress excitations at no extra gate cost. For the SK model (6--14 qubits), HAVQDS achieves higher approximation ratios than adiabatic or CD approaches, while reducing CNOT counts by 1--2 orders of magnitude, enabling high-fidelity quantum optimization.
We describe tensor network algorithms to optimize quantum circuits for adiabatic quantum computing. To suppress diabatic transitions, we include counterdiabatic driving in the optimization and utilize variational matrix product operators to represent adiabatic gauge potentials. Traditionally, Trotter product formulas are used to turn adiabatic time evolution into quantum circuits and the addition of counterdiabatic driving increases the circuit depth per time step. Instead, we classically optimize a parameterized quantum circuit of fixed depth to simultaneously capture adiabatic evolution together with counterdiabatic driving over many time steps. The methods are applied to the ground-state preparation of quantum Ising chains with transverse and longitudinal fields. We show that the classically optimized circuits can significantly outperform Trotter product formulas. Additionally, we discuss how the approach can be used for combinatorial optimization. Published by the American Physical Society 2024
Transportation systems such as urban logistics, vehicle routing, and infrastructure planning require solving large-scale combinatorial optimization problems under complex constraints. Problems such as the vehicle routing problem (VRP), traveling salesman problem (TSP), and facility location problem (FLP) involve large discrete search spaces and the need to generate multiple feasible solutions in real time. In this work, we develop a hardware-grounded hybrid quantum optimization framework that uses Approximate Quantum Compilation (AQC) to compress early segments of digitized adiabatic evolution into shallow circuits. The compressed prefix is combined with variational layers, enabling a systematic study of how initialization, circuit depth, and expressivity interact on near-term quantum hardware. All experiments are performed on an IBM gate-based quantum computer, and circuits are evaluated as stochastic generators of candidate transportation plans. Results show that moderate prefix compression reduces two-qubit gate depth while maintaining or improving feasible solution discovery, particularly for routing problems. These benefits depend on compatibility between the compressed prefix and the variational ansatz: while standard QAOA effectively leverages AQC initialization, linear-chain QAOA shows limited improvement. Overall, this work demonstrates that hybrid AQC-QAOA methods provide a practical pathway for hardware-efficient quantum optimization, positioning quantum algorithms as candidate generators within transportation decision-making workflows.