Theory, Computational Modeling, and Simulation
Theory and understanding underpin a great deal of experimentation and engineering. Working together experimentalists can be guided by theoretical predictions and theoreticians can refine their models based on experimental outcomes. In RASEI this operates across a vast spectrum of scales. Theoretical Physicists explore the atomic and molecular structures of materials using advanced density functional modelling computations, to guide the synthesis of new materials that can harness energy or transport charge. Engineers are using theoretical models to simulate energy flow in modern power grid designs, or using simulations to evaluate placement of wind turbines to reduce wake effects. Social scientists and economists are using analyses and algorithms to model societal adoption of new sustainable technologies. All of these are using the vast computational power we now have.
As things are advancing RASEI researchers are harnessing the new tools that are emerging from the revolution in Artificial Intelligence and Machine Learning. Integrating these tools into our processes and using the data we have collected as training sets will help accelerate our research.