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A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization by Roy, Shantanu; Hellmann, Waldemar; Goedecker, Stefan is a scholarly article available to read on EtoBox.

What is A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization about?

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.

Author

Roy, Shantanu; Hellmann, Waldemar; Goedecker, Stefan

Published

2007

Language

EN