Physics – Computational Physics
Scientific paper
2007-05-07
Physics
Computational Physics
Scientific paper
10.1103/PhysRevE.77.056707
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 lead 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 low energy trajectories one needs to visit a smaller number of distinguishable local minima before finding the global minimum than when using high energy trajectories.
Goedecker Stefan
Hellmann Waldemar
Roy Shantanu
No associations
LandOfFree
A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-598033