Information Theory Meets Quantum Chemistry: A Review and Perspective.

IF 2.1 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

Entropy Pub Date : 2025-06-16 DOI:10.3390/e27060644

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

引用次数: 0

Abstract

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.

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信息论与量子化学：回顾与展望。

在本调查中，我们首先简要介绍香农框架下的信息论，重点介绍香农熵的关键概念及其相关量：相对熵、联合熵、条件熵和互信息。然后，我们演示了如何在量子化学中应用这些信息理论工具，采用基于所涉及的信息载体选择的经典或量子形式。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Entropy PHYSICS, MULTIDISCIPLINARY-

CiteScore

4.90

自引率

11.10%

发文量

1580

审稿时长

21.05 days

期刊介绍： Entropy (ISSN 1099-4300), an international and interdisciplinary journal of entropy and information studies, publishes reviews, regular research papers and short notes. Our aim is to encourage scientists to publish as much as possible their theoretical and experimental details. There is no restriction on the length of the papers. If there are computation and the experiment, the details must be provided so that the results can be reproduced.