CAREER: New Methods for Dynamical Quantum Chemistry

点击翻译按钮获取中文摘要

Ryan Steele of the University of Utah is supported by an award from the Chemical Theory Models and Computational Methods program in the Chemistry Division to develop new approaches to the computational simulation of chemical processes. Such simulations currently exhibit the potential to unravel critical details of societally relevant chemistry challenges, including renewable energy. They also, however, are impeded by computational cost hurdles which limit the applicability of these methods. This research program seeks alternative approaches which dramatically extend the range of applicability of these methods and the development of new simulation methodology. Specifically, this work will address the motion of molecules and the manner in which this motion dictates chemical reactivity. The computational tools developed in this project will be made available to the broader research community. In concert with these developments, integrated education components of this program strive to improve the manner in which students and educators view chemistry -- both literally and conceptually -- by using newly developed simulation/visualization tools and pedagogy. These education aims will facilitate a change in pedagogy, as well as increase access for underserved students and their educators.The key proposed methodology -- and the unique aspect of the research in this funding period -- is a new algorithmic interface which marries ab initio electronic structure theory with sampling and on-the-fly dynamics. This work seeks to exploit the inherent spatial and temporal separability of the inner workings of electronic structure methods for new, dynamics-specific simulations of large, reactive chemical systems. Application to water oxidation complexes, where unique electronic structure and nuclear motion abound, will be enabled by this new methodology.