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Developing advanced computational paradigms to guide the design and fabrication of material-parts and devices with targeted properties, and thereby significantly reduce associated cost and time, epitomizes the core mission of the ICMSE team at the University of Arizona. An equally important focus of the ICMSE team is the implementation of first-principles based hierarchical models to provide fundamental insights into the kinetics and thermodynamics of complex problems in materials-, geo-, planetary- and optical-sciences. Towards this end, researchers who specialize in state-of-the-art computational-materials techniques that are capable of describing materials-phenomena over a broad range of spatial and temporal scales have come together to create the ICMSE initiative at UA. A unique strength of this team is the development and utilization of rigorous multiscale algorithms that seamlessly couple electronic structure methods to atomistic-methods to continuum techniques, while ensuring scale-parity, in order to accurately predict the structure-property relations of materials as well as describe materials-phenomena spanning multiple scales. Utilizing such holistic approaches, a number of academic as well as industrial collaborative ventures are underway in order to solve pressing fundamental as well as applied-engineering problems in the fields of sustainability, energy-engineering, materials-reliability, microelectronics, photonics, bio-materials and geo- and nebular-chemistry. A noteworthy aspect of these initiatives is the fact that experimentalists work in close conjunction with the computational experts to provide a rigorous scientific-basis for materials-development as well as to confirm and cross-validate theoretical predictions and experimental observations.
Collaborations where theory-experiments are closely integrated include projects such as:
The ICMSE team: