Department of Mechanical Engineering and Materials Science
University of Pittsburgh , Pittsburgh, Pennsylvania 15261, United States.
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The overarching goals of our research is to develop and use multiscale simulation tools to understand, predict, and design novel materials for applications in energy conversion and storage, surfaces and interfaces, spectroscopy, and nanoparticles. Our group has extensive expertise in different levels of theories in computational materials design that span a wide range of accuracy levels and length scales, including force-field, density-functional theory, quantum Monte Carlo and quantum chemistry methods.