Dynamical dimer method for the determination of transition states with ab initio molecular dynamics

2007/10/31 by Alexander Poddey, A. Poddey, Peter E. Blöchl · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci #physics.comp-ph

paper · pdf · doi:10.1063/1.2826338

The final modified version will be published in JCP. After it is published, it will be found at http://jcp.aip.org/

arxiv created 2007/11/16 · openalex publication_date 2008/01/28 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

A dynamical formulation of the dimer method for the determination of transition states is presented. The method is suited for ab initio molecular dynamics using the fictitious Lagrangian formulation. The method has been applied to the conrotatory ring opening of chlorocyclobutadiene, an example, where the application of the drag method is problematic.

Citations

• Projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Frequency factors and isotope effects in solid state rate processes
• A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
• Search for stationary points on surfaces
• The Activated Complex in Chemical Reactions
• Reversible work transition state theory: application to dissociative adsorption of hydrogen
• Self-Consistent Equations Including Exchange and Correlation Effects
• Stereochemistry of Electrocyclic Reactions

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• Global optimization-based dimer method for finding saddle points

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