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

Quadratic string method for determining the minimum-energy path based on multiobjective optimization.

Steven K Burger1, Weitao Yang

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708-0346, USA.

The Journal of Chemical Physics
|February 14, 2006
PubMed
Summary
This summary is machine-generated.

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

Fractional charge density functional theory elucidates electro-inductive and electric field effects at electrochemical interfaces.

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

Velocity gauge for oscillator strength in ΔSCF theory.

The Journal of chemical physics·2026
Same author

Eliminating delocalization error through localized orbital scaling correction with orbital relaxation from linear response.

The Journal of chemical physics·2026
Same author

Ultrasensitive Wash-Free Homogeneous CRISPR Assay Using Spatial Proximity Chemiluminescence Reporter.

ACS nano·2026
Same author

A Target-And-Activate Magnetic Resonance Imaging Strategy for Precision Imaging of Intratumoral Bacteria and Screening Antibiotics to Suppress Breast Cancer Metastasis.

Journal of the American Chemical Society·2026
Same author

Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening.

Physical review. B·2026
Same journal

The influence of chirality on the macroscopic behavior of multiferroic smectic phases.

The Journal of chemical physics·2026
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
See all related articles

A new quadratic string method efficiently finds minimum-energy paths using multiobjective optimization. This approach offers practical superlinear convergence for complex chemical reactions without parameter predetermination.

Area of Science:

  • Computational Chemistry
  • Chemical Physics
  • Materials Science

Background:

  • Finding minimum-energy paths is crucial for understanding chemical reactions and molecular processes.
  • Existing methods often suffer from slow convergence or require extensive parameter tuning.
  • Complex systems with multiple reaction barriers pose significant computational challenges.

Purpose of the Study:

  • To develop a novel, efficient algorithm for calculating minimum-energy paths.
  • To improve convergence rates compared to existing methods.
  • To create a method applicable to reactions with multiple barriers and reduce parameter dependency.

Main Methods:

  • Development of a quadratic string method based on a multiobjective optimization framework.

Related Experiment Videos

  • Minimization of path points using integration along the descent direction.
  • Approximation of local quadratic surfaces with a damped Broyden-Fletcher-Goldfarb-Shanno updated Hessian.
  • Adaptive step-size solver with trust radius restriction for integration.

    • Main Results:

    • The algorithm achieves practical superlinear convergence, outperforming linear convergence of other methods.
    • Demonstrated effectiveness on the Muller-Brown potential, a seven-atom Lennard-Jones cluster, and acetaldehyde enolation.
    • Eliminates the need for predetermining parameters like step size and spring constants.
    • Successfully applied to reactions involving multiple energy barriers.

    Conclusions:

    • The quadratic string method provides a robust and efficient approach for minimum-energy path calculations.
    • This method simplifies the process by removing the need for manual parameter selection.
    • The algorithm's applicability to complex systems makes it valuable for diverse chemical and physical simulations.