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Research Program

The study of collective emergent phenomena through the development of experimentally validated multiscale computational models provides significant opportunities for transformative materials research.

A major research focus of the Alliance will be to develop and experimentally validate common computational tools essential for three Science Driver (SD) areas of current strength in the State, and of great technological and economic importance: (1) electronic materials, (2) energy materials, and (3) biomolecular materials. The Alliance has roughly equal numbers of computational scientists/theorists and experimentalists and the proposed research budget is allocated accordingly. The research activities of the Alliance will be organized through three SD teams and one computational team. Alliance computational scientists will be members of at least one SD team as well as the computational team. The SD teams will develop new formalisms and methods for tackling multiple length and time scales and multiscale interactions and correlations. The computational team will include experts who will help translate these formalisms and methods into algorithms and codes that take advantage of current and anticipated high-performance computing platforms. The commonality of the tools will be a major factor that tightly integrates the three Science Drivers. The SD teams will use these tools for generating testable predictions for systems of great technological and scientific interest. These predictions will be validated by experimentalists on the SD teams, making use of existing materials research facilities in the State. A feedback loop will develop between the experimentalists and the other team members to refine the formalisms, while also enhancing the collaborations between experimentalists, theorists, and computational scientists. Students and postdocs will work in a multidisciplinary team environment, providing a unique experience that enhances the training and educational impact of this project. The overlapping memberships of teams will ensure that advances in one area are rapidly communicated to other areas. Ultimately, the experimentally validated computational approaches will position LA-SiGMA and the State to advance simulation-guided materials science and position the State to compete effectively for a federally funded center of excellence in simulation-guided materials applications.