State of the art: a broad-brush survey of interatomic potentials (Part 1)

Gabor Csanyi
University of Cambridge

I will give an overview of interatomic potentials, principally from a physicist's viewpoint, thus balancing practical usability with mathematical topics. The increasing complexity will be charted from the earliest potentials of the last millennium to the state of the art in reactive force fields and data-driven potentials. The application context will be mainly materials science, with brief examples from chemistry to illustrate differences between first principle parametrisations and more empirical approaches, and also from biochemistry to show an example area with a very mature force field technology. The lecture will include a survey of available software and conclude with perspectives on how to break the limitations identified earlier.


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