Decoherence and Its Role in Electronically Nonadiabatic Dynamics

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Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to assume a form corresponding to a statistical ensemble of states rather than a coherent combination of pure-state wave functions. When a molecular process involves changes in the electronic state and the coordinates of the nuclei, as in ultraviolet or visible light photochemistry or electronically inelastic collisions, the reduced density matrix of the electronic subsystem suffers decoherence, due to its interaction with the nuclear subsystem. We present the background necessary to conceptualize this decoherence; in particular, we discuss the density matrix description of pure states and mixed states, and we discuss pointer states and decoherence time. We then discuss how decoherence is treated in the coherent switching with decay of mixing algorithm and the trajectory surface hopping method for semiclassical calculations of electronically nonadiabatic processes.

Original languageEnglish (US)
JournalJournal of Chemical Theory and Computation
StateAccepted/In press - 2023

Bibliographical note

Funding Information:
The authors are grateful to Suman Bhaumik and Linyao Zhang for informative recent collaborations and to Michael Hack, Ahren Jasper, and Chaoyuan Zhu for seminal contributions to our understanding of decoherence. This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. DE-SC0015997.

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

PubMed: MeSH publication types

  • Journal Article
  • Review


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