Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms

Abstract

The variational quantum eigensolver (VQE) algorithm can simulate the chemical systems such as molecules in the noisy-intermediate-scale quantum devices and shows promising applications in quantum chemistry simulations. The accuracy and computational cost of the VQE simulations are determined by the underlying ansatz. Therefore, the most important issue is to generate a compact and accurate ansatz, which requires a shallower parametric quantum circuit and can achieve an acceptable accuracy. The newly developed adaptive algorithms (AAs) such as the adaptive derivative-assembled pseudo-Trotter VQE (ADAPT-VQE) can solve this issue via generating compact and accurate ansatzes. However, these AAs show very low computational efficiency because they require a large number of additional measurements. Here we propose an amplitude reordering (AR) strategy to accelerate the promising but expensive AAs by adding operators in a “batched” fashion in a way that their order is still quasi-optimal. We first introduce the AR method into ADAPT-VQE and build the AR-ADAPT-VQE algorithm. We then endow the energy-sorting VQE (ES-VQE) algorithm with the adaptive feature and introduce the AR into AES-VQE to form the AR-AES-VQE algorithm. To demonstrate the performance of these algorithms, we calculate the dissociation curves of three small molecules, LiH, linear BeH2, and linear H6, by using (AR-)­ADAPT-VQE and (AR-)­AES-VQE algorithms. It is found that all of the AR-equipped AAs (AR-AAs) can significantly reduce the number of iterations and subsequently accelerate the calculations with a speedup of up to more than ten times without the obvious loss of accuracy. The final ansatz generated by the AR-AAs not only avoids extra circuit depth but also maintains the computational accuracy; sometimes the AR-AAs even outperforms their original counterparts.

Quantum information processing with superconducting circuits: a perspective

“…For an overview of applications to chemistry, see reviews [116][117][118] and specific applications [45,72,73,114,[119][120][121][122][123][124][125][126][127][128][129][130][131].…”

“…The concept of "hardware-efficient" trial functions [27] is an attempt to short-circuit systematic UCCSD approaches and still introduce essential electron correlation. The recently developed adaptive VQE [128,129] and related further developments [130,131] provide a more systematic approach to including electron correlation processes in order of monotonically decreasing weight. Nevertheless, the electron-correlation problem is computationally hard (NP-hard), so there is no easy way around it.…”