Prof. Qiang Du, Penn State
How to Search for Transition States / Saddle Points?
Exploring complex energy landscape is a challenging issue in
many applications. Besides locating equilibrium states, it
is often also important to identify the transition states given by
saddle points. In this talk, we will discuss the mathematics
and algorithms, in particular, the shrinking dimer dynamics,
developed to compute transition states. Some applications
will be considered, including the study of critical nuclei
morphology in solid state transformations, optimal photonic
crystal design and the generalized Thomson problem.