ArticleThe journal of physical chemistry letters2023
Zeno and Anti-Zeno Effects in Nonadiabatic Molecular Dynamics.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Hard-Soft Acid-Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis.Journal of the American Chemical Society · 2025Article
- Quantum Dynamics of Charge Carriers in Fullerenes Encapsulated by Covalent Organic Polyhedra: Choice of Fullerene Matters.Journal of the American Chemical Society · 2025Article
- Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics.Journal of the American Chemical Society · 2025Article
- Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion.Chemistry of materials : a publication of the American Chemical Society · 2025Article
- Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics.Journal of the American Chemical Society · 2024Article
- Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time DomainThe journal of physical chemistry letters · 2024Article
- Lattice Distortion and Low-Frequency Anharmonic Phonons Suppress Charge Recombination in Lead Halide Perovskites upon Pseudohalide Doping: Time-Domain Ab Initio Analysis.The journal of physical chemistry letters · 2023Article
Corrections and comments
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Authors and funding
2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Decoherence plays an important role in nonadiabatic (NA) molecular dynamics (MD) simulations because it provides a physical mechanism for trajectory hopping and can alter transition rates by orders of magnitude. Generally, decoherence effects slow quantum transitions, as exemplified by the quantum Zeno effect: in the limit of infinitely fast decoherence, the transitions stop. If the measurements are not sufficiently frequent, an opposite quantum anti-Zeno effect occurs, in which the transitions are accelerated with faster decoherence. Using two common NA-MD approaches, fewest switches surface hopping and decoherence-induced surface hopping, combined with analytic examination, we demonstrate that including decoherence into NA-MD slows down NA transitions; however, many realistic systems operate in the anti-Zeno regime. Therefore, it is important that NA-MD methods describe both Zeno and anti-Zeno effects. Numerical simulations of charge trapping and relaxation in graphitic carbon nitride suggest that time-dependent NA Hamiltonians encountered in realistic systems produce robust results with respect to errors in the decoherence time, a favorable feature for NA-MD simulations.
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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.