Modeling Nanostructure Properties: Interpretation and Predictions from First-Principles.

Vincent Meunier, The Gail and Jeffrey L. Kodosky ’70 Constellation Professor of Physics, Information Technology, and Entrepreneurship

Rensselaer Polytechnic Institute

 

The unification of scalable mathematical algorithms, novel electronic structure methods, and advanced computing frameworks now enables the development of predictive tools for the discovery of novel phenomena and principles for the design of new molecular and nanoscale assemblies with breakthrough properties. The most visible consequence is that computational sciences can now substantially speed up the search for novel materials and devices, especially when theoretical work proceeds in parallel and in collaboration with strong experimental efforts. In this talk, I will present a number of examples of very successful collaborations between experiment and theory  where the latter was key to interpret existing results or guide in devising experimental studies for the investigation of targeted property-relationship in reduced dimensionality systems.