The aim of the tutorial is to provide a foundation for sectors in the materials community with an interest in nucleating a computational effort in the spirit of materials genomics. To this end, a program encompassing fundamentals around computation tools, as well as discussion on experimental design and database construction, is necessary to adapt to the comprehensive research effort posed by current materials modeling and predictive trends.

In this new scheme, predictive modeling will further populate the main scene in materials science. A habitual practice in adjacent fields such as theoretical physics, the mathematical prediction of new materials (along with their functionalities) will bear a profound impact in materials research, the extent of which is still uncertain. Adequate deployment of computational resources requires a foundational discussion aiming at predictive modeling, where perturbation potentials (key to, among others, structure-property relations) are introduced. A review of available computational resources will be provided.

David Prendergast

Lawrence Berkeley National Laboratory

Appearances