Connectivity graph: multiple connectivity on potential energy surface does affect the dynamics.
A mapping called a connectivity graph is proposed to visualize the complicated networks between local minima via saddles on many-dimensional potential energy surfaces. With this mapping, the effect of the topography of a complex potential energy surface on the dynamics is studied in model funnel potentials and a Lennard-Jones cluster. We present strong evidence that energetically expensive but dynamically relevant saddles are indispensable for kinetic dynamics. The results show that the connectivity graphs provide a sound basis for understanding nonequilibrium dynamics.
Okushima
T
T
Department of Physics, Ritsumeikan University, Noji-higashi 1-1-1, Kusatsu 525-8577, Japan. okushima@ike-dyn.ritsumei.ac.jp
Niiyama
T
T
Ikeda
K S
KS
Shimizu
Y
Y