Michael Kiessling (Rutgers University)

On the minimal average K-body energy in clusters with K-body interactions

Wednesday, 17 April 2024, 10:30-11:30 in HG03.082


Finding the minimal-energy configuration of N-body clusters with K-body interactions is an NP-hard problem. Computer-assisted searches are quickly becoming overwhelmingly complicated when N gets large. In this situation it is prudent to find necessary criteria for minimality that can be employed to test computer-outputs for optimality. In the talk I present some monotonicity results that are obeyed by minimizers, and apply them to test various cluster models used in physical chemistry. This includes Lennard-Jones clusters, Baxter's sticky-hard-sphere clusters, H20 clusters with TIP5P pair interactions, and also a cluster model with a mix of Lennard-Jones pair and Axilrod–Teller three-body interactions. This is joint work with David Wales from Cambridge University.

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