(74c) Optimization of Smooth Isotropic Pair Potentials for the Self Assembly of Complex Structures

The synthesis of complex materials by particle self-assembly at the nanoscale provides opportunities to realize novel material properties. However, it is uniquely challenging to create these materials via the inverse design process. Standard methods for the optimization of isotropic pair potentials tend to overfit the interaction functions, resulting in solutions with too many features and length scales that are challenging to map to mechanistic models. Here we demonstrate how to effectively steer the optimization of pair potential functions toward smooth and simple solutions by selectively amplifying relevant frequencies of the Fourier spectrum. Such simpler functions should be easier to realize experimentally, and we also show that they are critical for robust self-assembly processes.