Parameterized quantum circuits (PQCs), which are essential for variational quantum algorithms, have conventionally been optimized by parameterized rotational angles of single-qubit gates around predetermined set of axes. We propose a new method to optimize a PQC by continuous parameterization of both the angles and the axes of its single-qubit rotations. The method is based on the observation that when rotational angles are fixed, optimal axes of rotations can be computed by solving a system of linear equations whose coefficients can be determined from the PQC with small computational overhead. The method can be further simplified to select axes freely from continuous parameters with rotational angles fixed to π. We show the simplified free-axis selection method has better expressibility against other structural optimization methods when measured with Kullback-Leibler (KL) divergence. We also demonstrate PQCs with free-axis selection are more effective to search the ground states of Heisenberg models and molecular Hamiltoni- ans. Because free-axis selection allows designing PQCs without specifying their single-qubit rotational axes, it may significantly improve the handiness of PQCs.
Parameterized quantum circuits (PQCs), which are essential for variational quantum algorithms, have conventionally been optimized by parameterized rotational angles of single-qubit gates around predetermined set of axes. We propose a new method to optimize a PQC by continuous parameterization of both the angles and the axes of its single-qubit rotations. The method is based on the observation that when rotational angles are fixed, optimal axes of rotations can be computed by solving a system of linear equations whose coefficients can be determined from the PQC with small computational overhead. The method can be further simplified to select axes freely from continuous parameters with rotational angles fixed to π. We show the simplified free-axis selection method has better expressibility against other structural optimization methods when measured with Kullback-Leibler (KL) divergence. We also demonstrate PQCs with free-axis selection are more effective to search the ground states of Heisenberg models and molecular Hamiltoni- ans. Because free-axis selection allows designing PQCs without specifying their single-qubit rotational axes, it may significantly improve the handiness of PQCs.
Variational quantum algorithms, which utilize Parametrized Quantum Circuits (PQCs), are promising tools to achieve quantum advantage for optimization problems on near-term quantum devices. Their PQCs have been conventionally constructed from parametrized rotational angles of single-qubit gates around predetermined set of axes, and two-qubit entangling gates, such as CNOT gates. We propose a method to construct a PQC by continuous parametrization of both the angles and the axes of its single-qubit rotation gates. The method is based on the observation that when rotational angles are fixed, optimal axes of rotations can be computed by solving a system of linear equations whose coefficients can be determined from the PQC with small computational overhead. The method can be further simplified to select axes freely from continuous parameters with rotational angles fixed toπ. We show the simplified free-axis selection method has better expressibility against other structural optimization methods when measured with Kullback-Leibler (KL) divergence. We also demonstrate PQCs with free-axis selection are more effective to search the ground states of Hamiltonians for condensed matter physics, quantum chemistry and combinatorial optimization. Because free-axis selection allows designing PQCs without specifying their single-qubit rotational axes, it may significantly improve the handiness of PQCs.
We propose a novel method to sequentially optimize arbitrary single-qubit gates in parameterized quantum circuits for simulating real and imaginary time evolution. Unlike previously-known methods, the proposed method fully utilizes all parameters of single-qubit gates and therefore can potentially obtain better performance. Specifically, the proposed method simultaneously optimizes both the axis and the angle of a single-qubit gate, while the known methods either optimize the angle with the axis fixed, or vice versa. The proposed method is shown to generalize the known methods and results in a sinusoidal cost function parameterized by the axis and angle of rotation. Furthermore, we demonstrate how the proposed method can be extended to optimize a set of parameterized two-qubit gates with excitation-conservation constraints, which includes the Hop and the Reconfigurable Beam Splitter gates. We perform numerical experiments showing the power of the proposed method to find ground states of typical Hamiltonians with quantum imaginary time evolution using parameterized quantum circuits.
Parameterized quantum circuits (PQCs) play an essential role in the application of variational quantum algorithms (VQAs) in noisy intermediate-scale quantum (NISQ) devices. The PQCs are a leading candidate to achieve a quantum advantage in NISQ devices and have already been applied in various domains such as quantum chemistry, quantum machine learning, combinatorial optimization, and many others. There is no single definitive way to optimize PQCs. The most commonly used methods are based on computing the gradient via the parameter-shift rule to use classical gradient descent (GD) optimizers like Adam, stochastic GD, and others. In addition, sequential single-qubit optimizers have been proposed, such as Rotosolve, Free-Axis Selection (Fraxis), Free-Quaternion Selection (FQS), and hybrid algorithms from the aforementioned optimizers. We further develop hybrid algorithms than those represented in the previous work by drawing inspiration from the early stopping method used in classical machine learning. The switch between the optimizers depends on the previous cost function values compared to the previous ones. We introduce two new hybrid algorithms that are more robust and scalable, and they outperform previous hybrid methods in terms of convergence towards the global minima across various cost functions. In addition, we find that they are feasible for NISQ devices with different noise profiles.
It is essential to select efficient topology of parameterized quantum circuits (PQCs) in variational quantum algorithms (VQAs). However, there are problems in current circuits, i.e. optimization difficulties caused by too many parameters or performance is hard to guarantee. How to reduce the number of parameters (number of single-qubit rotation gates and 2-qubit gates) in PQCs without reducing the performance has become a new challenge. To solve this problem, we propose a novel topology, called Block-Ring (BR) topology, to construct the PQCs. This topology allocate all qubits to several blocks, all-to-all mode is adopt inside each block and ring mode is applied to connect different blocks. Compared with the pure all-to-all topology circuits which own the best power, BR topology have similar performance and the number of parameters and 2-qubit gate reduced from 0(n^2) to 0(mn) , m is a hyperparameter set by ourselves. Besides, we compared BR topology with other topology circuits in terms of expressibility and entangling capability. Considering the effects of different 2-qubit gates on circuits, we also make a distinction between controlled X-rotation gates and controlled Z-rotation gates. Finally, the 1- and 2-layer configurations of PQCs are taken into consideration as well, which shows the BR's performance improvement in the condition of multilayer circuits.
Abstract In variational quantum algorithms, it is important to balance conflicting requirements of expressibility and trainability of a parameterized quantum circuit (PQC). However, appropriate PQC designs are not necessarily trivial. Here, we propose an algorithm for optimizing the PQC structure, where single-qubit gates are sequentially replaced by the optimal ones via diagonalization of a matrix whose elements are evaluated on slightly modified circuits. This replacement leads to a better approximation of target states with limited circuit depth. Furthermore, we clarify the existence of a barren plateau in the sequential optimization in terms of the spectrum concentration of the matrix, which defines the cost landscape with respect to changes in the target gate. Then, we rigorously show the concentration is no faster than polynomials in the number of qubits when an n-qubit PQC depth is O(logn) using local observables. Finally, numerical experiments are provided to show the convergence of our method which is faster than gradient-based optimizers. Our results provide evidences for sequential optimizers as better alternatives to optimize PQCs on near-term quantum devices.
Abstract In variational quantum algorithms (VQAs), parameterization is typically applied to single-qubit gates. In this study, we instead parameterize a generalized controlled gate and propose an algorithm to locally minimize the cost function by maximally optimizing these parameters. This method extends the free quaternion selection technique, which was originally developed for single-qubit gate optimization. To evaluate its performance, we apply the proposed method to a variety of quantum optimization tasks, including the variational quantum eigensolver for both Ising and molecular Hamiltonians, fidelity maximization in general VQAs, and unitary compilation of time evolution operators. Across these applications, our method demonstrates efficient optimization, enhanced expressibility, and the ability to construct shallower circuits compared to existing techniques. Moreover, the method can be generalized to optimize particle-number-conserving gates, which are particularly relevant for quantum chemistry. Leveraging this capability, we further demonstrate that the method achieves superior quantum compilation of molecular time-evolution operators by approximating them with shallower circuits than standard Trotter decomposition.