On representing chemical environments

We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that such representations (sometimes called descriptors) must have are differentiability with respect to moving the atoms, and invariance to the basic symmetries of physics: rotation, reflection, translation, and permutation of atoms of the same species. We demonstrate that certain widely used descriptors that initially look quite different are specific cases of a general approach, in which a finite set of basis functions with increasing angular wave numbers are used to expand the atomic neighbourhood density function. Using the example system of small clusters, we quantitatively show that this expansion needs to be carried to higher and higher wave numbers as the number of neighbours increases in order to obtain a faithful representation, and that variants of the descriptors converge at very different rates. We also propose an altogether new approach, called Smooth Overlap of Atomic Positions (SOAP), that sidesteps these difficulties by directly defining the similarity between any two neighbourhood environments, and show that it is still closely connected to the invariant descriptors. We test the performance of the various representations by fitting models to the potential energy surface of small silicon clusters and the bulk crystal.

The impact of architectural uncertainty on product introduction in dispersed environments

This research addresses product introduction dispersed across locations and companies. Mechanisms appropriate to integrate activities in collocated teams may not serve dispersed teams well. A semiconductor design licensor was studied in depth to explore how dispersed product introduction varies with uncertainty. We found that autonomous teams focused on sub-products (micro-products) were used rather than cross-functional teams in departments with high architectural uncertainty. Both types of teams were effectively dispersed across locations and companies. This suggests that small high-technology companies may find it easier to expand into new geographies and product lines than was previously believed.