Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization.
The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in general do not cross the dividing surface between the initial and the final local minima at the exact transition state. Our molecular dynamics Bell-Evans-Polanyi principle states that low energy molecular dynamics trajectories are more likely to cross into the basin of attraction of a low energy local minimum than high energy trajectories. In the context of global optimization schemes based on molecular dynamics our molecular dynamics Bell-Evans-Polanyi principle implies that using trajectories that have an energy that is only somewhat higher than the energy necessary to overcome the barriers lead fastest to the global minimum of funnellike energy landscapes.
Roy
Shantanu
S
Institut für Physik, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland.
Goedecker
Stefan
S
Hellmann
Vladimir
V