Efficient Parabolic Optimisation Algorithm for adaptive VQE implementations

Abstract

Computational chemistry is one of the most promising applications of quantum computing, mostly thanks to the development of the Variational Quantum Eigensolver (VQE) algorithm. VQE is being studied extensively and numerous optimisations of VQE's sub-processes have been suggested, including the encoding methods and the choice of excitations. Recently, adaptive methods were introduced that apply each excitation iteratively. When it comes to adaptive VQE, research is focused on the choice of excitation pool and the strategies for choosing each excitation. Here we focus on a usually overlooked component of VQE, which is the choice of the classical optimisation algorithm. We introduce the parabolic optimiser that we designed specifically for the needs of VQE. This includes both an 1-D and an n-D optimiser that can be used either for adaptive or traditional VQE implementations. We then continue to benchmark the parabolic optimiser against Nelder-Mead for various implementations of VQE. We found that the parabolic optimiser performs significantly better than traditional optimisation methods, requiring fewer CNOTs and fewer quantum experiments to achieve a given energy accuracy.