Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
Computational Physics
2009-11-13 v2 Materials Science
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 con-rotatory ring opening of chloro-cyclo-butadiene, an example, where the application of the drag method is problematic.
Keywords
Cite
@article{arxiv.0710.1578,
title = {Dynamical dimer method for the determination of transition states with ab initio molecular dynamics},
author = {Alexander Poddey and Peter E. Blöchl},
journal= {arXiv preprint arXiv:0710.1578},
year = {2009}
}
Comments
The final modified version will be published in JCP. After it is published, it will be found at http://jcp.aip.org/