信息论与量子化学的交汇：综述与展望

Zhao Yilin, Zhao Dongbo, Rong Chunying, Liu Shubin, Ayers Paul W

Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON L8S 4M1, Canada.

Institute of Biomedical Research, Yunnan University, Kunming 650500, China.

Entropy (Basel). 2025 Jun 16;27(6):644. doi: 10.3390/e27060644.

In this survey, we begin with a concise introduction to information theory within Shannon's framework, focusing on the key concept of Shannon entropy and its related quantities: relative entropy, joint entropy, conditional entropy, and mutual information. We then demonstrate how to apply these information-theoretic tools in quantum chemistry, adopting either classical or quantum formalisms based on the choice of information carrier involved.

在本次调查中，我们首先在香农框架内对信息论进行简要介绍，重点关注香农熵及其相关量的关键概念：相对熵、联合熵、条件熵和互信息。然后，我们将展示如何根据所涉及信息载体的选择，采用经典或量子形式体系，将这些信息论工具应用于量子化学。