ReviewJournal of chemical theory and computation2023
Decoherence and Its Role in Electronically Nonadiabatic Dynamics.
Review in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Orbital-Based Correlated Electron-Nuclear Dynamics for Extended Systems with Exact Factorization.Journal of chemical theory and computation · 2025Article
- Photorelaxation via Water-Mediated Electron Transfer in Fully Solvated Heptazine.The journal of physical chemistry letters · 2025Article
- Spin-Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives.The journal of physical chemistry. A · 2025Article
- Gravitationally-induced wave function collapse time for molecules.Physical chemistry chemical physics : PCCP · 2024Article
- Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis ofThe journal of physical chemistry letters · 2024Article
- From chiral laser pulses to femto- and attosecond electronic chirality flips in achiral molecules.Nature communications · 2024Article
- Mapping electronic decoherence pathways in molecules.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm.Journal of chemical theory and computation · 2023Article
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Authors and funding
2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.