Ab-initio Random Structure Searching (AIRSS) and machine learning: Applications in energy storage systems
Abstract
In this talk, I will present how the simple but elegant method Ab-initio Random Structure Searching (AIRSS) is used to make more accurate predictions of important energy storage metrics such as hydrogen storage capacity of solid-state hydrogen storage materials, and specific energy capacity and open circuit voltage for metal-ion batteries. I will also discuss the important limitations of the method, and how machine learning can significantly help in making the method more powerful and computationally less expensive for larger systems.
Downloads
Issue
Accelerating national progress via physics: From quantum to stellar and beyond
20-22 October 2021
Please visit the SPP2021 activity webpage for more information on this year's Physics Congress.