Theoretical and Computational Chemistry

Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms



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 Ansätze. Therefore, the most important issue is to generate a compact and accurate Ansätze 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 Ansätze. 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 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 the accuracy. The final Ansätze 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.


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