Coarse-Graining in Quantum Mechanics

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Gregory A. Voth of the University of Chicago is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to perform research developing a new theoretical and computational methodology to study quantum mechanical behavior of condensed phase systems. The conceptual basis for the research will be to explore the meaning and consequences of the multiscale technique of coarse-graining in quantum mechanics, as well as its practical implications. This approach will provide a new way to represent forces between molecules in condensed phase systems that can be derived from quantum mechanics and then to systematically refine them for the condensed phase system of interest. One important consequence of these concepts will also be the development of new, flexible, and computationally efficient force fields for chemically reactive systems, including applications to study acid-base chemistry and the hydrolysis of CO2 by water. This project will provide a transformative capacity to better understand, simulate, and computationally design complex condensed phase systems. There will be also multiple broader impacts from this project that can lay the fundamental groundwork for advances in the health sciences (influenza viral infection, respiration, and aging), in alternative energy research (fuel cell membranes, solar energy conversion, bioenergetics), and in environmental science (carbon sequestration/fixation and ocean acidification). The project will provide enhancement in innovation and research infrastructure, integration of research and education, and help to increase the participation in the sciences by underrepresented groups.