Machine Learning Based Electronic Structure Prediction: From Nanostructures to Complex Alloys*

In this talk, I will describe our work on using specialized first principles calculations with machine learning tools to enable prediction of the electronic structure of various nanomaterials and bulk systems. I will focus on two related but independent directions. In the first, I will show how helical and cyclic symmetry adapted density functional theory calculations may be used to train interpretable machine learning models of the electronic fields of quasi-one-dimensional materials. The descriptors in this framework are global geometry and strain parameters. Through examples involving distorted carbon nanotubes, I will show how the framework can be particularly accurate in its prediction, even with limited training data. I will discuss the use of this framework for automated materials discovery, and in multiscale modeling. In the second, I will discuss the use of high-throughput first principles calculations to train machine learning models of bulk systems featuring some degree of disorder in atomic arrangements. The descriptors in this framework are local in nature and the prediction of electronic fields occurs in a pointwise manner spatially. I will discuss the use of this framework for prediction of the electronic structure of compositionally complex alloys, from which, various material properties of engineering interest may be inferred.

I will end with a discussion of ongoing and future research directions.