The Variational Quantum Eigensolver (VQE), as one of the most promising quantum algorithms in the Noisy Intermediate-Scale Quantum (NISQ) era, exhibits unique advantages in quantum chemistry simulations. It provides a novel approach to solving molecular electronic structure problems that are difficult to handle with classical computing. However, the performance of the VQE algorithm in quantum chemistry simulation is jointly affected by multiple factors, and its application in practical scenarios still faces numerous challenges. This paper first outlines the basic principles of the VQE algorithm and its core application scenarios in quantum chemistry simulation. Subsequently, it systematically analyzes the mechanism of the influencing factors, such as molecular system characteristics and algorithm parameter design, focusing on exploring how each factor specifically influences the results. Finally, the current research status and limitations in the optimization of influencing factors are summarized, and future research directions are proposed. This work aims to provide theoretical reference and technical support for improving the performance of quantum chemistry simulation based on the VQE algorithm and promoting its practical application.
Zhang et al. (Mon,) studied this question.
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