Information Theory Meets Quantum Chemistry: A Review and Perspective. Journal Articles uri icon

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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.

authors

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

publication date

  • June 16, 2025