The applications of innovative experimental tools and the desire to grow nanostructures in a controlled manner have created an urgent need for highly reliable, robust, and predictive theoretical models and tools to achieve a quantitative understanding of growth dynamics and the size, shape and process dependence of physical properties of nanoscale materials. Computational materials theory research, where fundamental theoretical principles, being guided by as well as guiding experimental procedures, has made it possible to set up a powerful computational technology that often allows the determination of materials behavior a priori by means of models based on sound physical and mathematical principles that in turn give rise to powerful numerical algorithms. The models and their associated numerical framework, coupled with spectacular advances in computational hardware development, have made it possible to shed considerable light on the underlying mechanisms guiding much materials behavior. This technology often makes it possible to simulate the physical behavior of materials, alleviating the need for expensive and occasionally dangerous experimental procedures. Such research forms an important component of the quest towards the fabrication of ever better materials. The general goals of the Center are:
- To conduct fundamental and applied research that enhances our knowledge in materials properties.
- To educate and train students on materials-related studies.
- To stimulate and develop strong industrial-university-national laboratory partnerships in materials research.