Information Theory Meets Quantum Chemistry: A Review and Perspective
Yilin Zhao, Dongbo Zhao, Chunying Rong, Shubin Liu, Paul W. Ayers
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.
Topics & Concepts
Perspective (graphical)Quantum chemistryStatistical physicsComputer scienceTheoretical physicsManagement scienceQuantum mechanicsPhysicsArtificial intelligenceEngineeringMoleculeSupramolecular chemistryMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical StudiesComputational Drug Discovery Methods