Shrinking Dimer Dynamics and its Applications
Jingyan Zhang
Penn State University
Department of Mathematics
j_zhang@math.psu.edu
Penn State University
Department of Mathematics
j_zhang@math.psu.edu
Abstract: In this talk, we present a dynamic system, shrinking
dimer dynamics (SDD), that can be applied to locate transition states, which
are stationary points where the Hessian matrix has only one negative
eigenvalue. A theoretical analysis is provided to show that the stable steady
equilibria of SDD are exactly such transition points. Guidance in choosing
parameters for the system is also provided to improve the efficiency and
robustness of the algorithm, followed by some illustrative numerical
experiments and analysis. In addition, linear and quadratic constraints are
considered and the corresponding analysis is also presented.