CAREER: Material Design Using Motifs Present in the Electron's Wavefunction

University Of California-Riverside, Riverside CA

Investigators

Abstract

NONTECHNICAL SUMMARY This CAREER award supports research and education towards developing a new framework for the computational design of functional materials by harnessing vast amounts of data that have not been examined systematically. Most properties of matter are ultimately governed by complex patterns of quantum mechanical motion of electrons in a material. At the present time, researchers can accurately model this complex motion of electrons by numerically solving a well-defined set of mathematical equations on a modern computer. In many cases, the only input information one needs to solve these equations are the approximate locations of the atomic nuclei in the material. However, such modeling produces as an end result a massive amount of information, most of which remains unexplored in practice. The PI and his team will examine these large amounts of data to search and discover the most essential bits of information that govern the behavior of matter. In the next stage of the project, the team will use this distilled information to establish an innovative and systematic strategy for designing and discovering novel materials. The software developed as part of the project will be made available to the community as open source. The research will be closely integrated with educational and outreach efforts to create a better understanding of preconceived notions that freshman students and the public at large may have about what determines the properties of matter. This understanding will be used to create and disseminate active learning strategies for the classroom and for engaging the public, aiming to improve academic achievement at the university level, increase the public's understanding and appreciation of materials science, and inspire more young people to pursue careers in STEM fields. TECHNICAL SUMMARY This CAREER award supports research and education towards developing a new framework for the computational design of functional materials by harnessing vast amounts of data that have not been examined systematically. Solving the quantum mechanical equations that govern properties of matter produces a massive amount of information, most of which remains unexplored. The first thrust of this project will enable extracting essential pieces of information, motifs in the electron's wave function, that govern the behavior of matter. The second thrust will use the extracted motifs, along with principles of nearsightedness, symmetry, geometry, and topology, to establish an innovative and systematic strategy for computational materials design and discovery. The software developed as part of the project will be made available to the community as open source. The research will be closely integrated with educational and outreach efforts to create a better understanding of preconceived notions that freshman students and the public at large may have about what determines the properties of matter. This understanding will be used to create and disseminate active learning strategies for the classroom and for engaging the public, aiming to improve academic achievement at the university level, increase the public's understanding and appreciation of materials science, and inspire more young people to pursue careers in STEM fields. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.