Yilin Zhao, Dongbo Zhao, Chunying Rong, Shubin Liu, Paul W Ayers
{"title":"Information Theory Meets Quantum Chemistry: A Review and Perspective.","authors":"Yilin Zhao, Dongbo Zhao, Chunying Rong, Shubin Liu, Paul W Ayers","doi":"10.3390/e27060644","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":11694,"journal":{"name":"Entropy","volume":"27 6","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12192322/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Entropy","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.3390/e27060644","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.