I will attempt to draw together recent advances in fitting potential energy surfaces of small molecules and the derivation of force fields from calculated quantum mechanical data. The availability of large quantities of accurate quantum mechanical calculations together with new algorithms that allow the imposition of exact symmetries on general functional forms result in force fields of unprecedented accuracy. In particular, I will show our results for elemental force fields for carbon, silicon, boron and phosporus as well as iron using the Gaussian Approximation Potential (GAP) framework, an application of Gaussian process regression to molecular modelling. At the heart of all these force fields is the SOAP (smooth overlap of atomic positions) descriptor, a permutationally and rotationally invariant, and <i>unique </i>descriptor of atomic neighbour environments.

Searching for the Holy Grail: Fast and accurate force fields

256th National Meeting (2018)

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