- Conference date: 7–9 January 2008
- Location: Udine and Trieste (Italy)
We propose a novel theoretical and practical alternative to the Maupertuis functional in the field of molecular dynamics: Tonelli functional . Our aim is to adapt this technique to the study of rare events where the initial and the final state of a system are known and we look for transition paths. We reached it with a rigorous mathematical development of the functional and an efficient numerical algorithm. We couple the Tonelli functional with an exact finite dimensional reduction: this is not far from a multiscale approach. Indeed, the reduction will help the study of the high frequencies of the systems. It can be seen as a magnifying glass for atomic trajectories. A test on a 38‐atom Lennard‐Jones cluster shows the main features of our work.
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