Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Topological methods for searching barriers and reaction paths.

Sorin Tănase-Nicola1, Jorge Kurchan

  • 1PMMH UMR 7636, CNRS-ESPCI, 10 Rue Vauquelin, 75231 Paris CEDEX 05, France.

Physical Review Letters
|November 13, 2003
PubMed
Summary

This study introduces novel algorithms for rapidly calculating reaction paths, barriers, and rates in chemical systems. The method leverages supersymmetry and Morse theory for efficient computation, applicable to systems with time scale separation.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Quenched properties of the spectral form factor.

Physical review. E·2026
Same author

Clever algorithms for glasses work by time reparameterization.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

How to count in hierarchical landscapes: A full solution to mean-field complexity.

Physical review. E·2023
Same author

Quantum Bounds on the Generalized Lyapunov Exponents.

Entropy (Basel, Switzerland)·2023
Same author

Eigenstate Thermalization Hypothesis and Free Probability.

Physical review letters·2022
Same author

Quasi-integrable systems are slow to thermalize but may be good scramblers.

Physical review. E·2020

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Chemical Dynamics

Background:

  • Determining reaction paths and barriers is crucial for understanding chemical kinetics.
  • Existing methods can be computationally intensive, limiting their application.
  • Time scale separation is a common feature in many chemical processes.

Purpose of the Study:

  • To develop a family of algorithms for the fast determination of reaction paths and barriers.
  • To enable the computation of reaction rates using these algorithms.
  • To incorporate topological information automatically into the reaction dynamics formalism.

Main Methods:

  • Development of novel algorithms for phase space exploration.
  • Application of supersymmetry methods, historically used in Morse theory.

Related Experiment Videos

  • Integration with techniques like temperature cycling (simulated annealing) and activation-relaxation routines.

    • Main Results:

    • Fast determination of reaction paths and barriers in phase space.
    • Accurate computation of corresponding reaction rates.
    • The method is applicable when reaction times are significantly longer than microscopic times.

    Conclusions:

    • The presented algorithms offer an efficient approach to studying chemical reaction dynamics.
    • The formalism inherently includes topological information, simplifying analysis.
    • This method is particularly suited for systems exhibiting time scale separation and amenable to annealing or relaxation techniques.