Materials Science
Research into the nature of materials promises to revolutionize many areas of modern life, from power generation and transmission to transportation to the production of faster, smaller, more versatile computers and storage devices. Materials science is an interdisciplinary field that incorporates chemistry, physics, and engineering both to provide a deeper understanding of existing materials and to allow for the design of new materials with predetermined properties. Computational scientists are using the supercomputers at the Oak Ridge Leadership Computing Facility to study the nature of materials at the smallest possible scale.
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Ab Initio Simulations of Carrier Transports in Organic and Inorganic Nanosystems Principal Investigator: Lin-Wang Wang, Lawrence Berkeley National Laboratory |
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Computational Prediction and Discovery of Magnet Materials Principal Investigator: Bruce Harmon, Ames Laboratory |
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Non-Covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo Principal Investigator: Dario Alfe, University College London |
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Predictive and Insightful Calculations of Energy Materials Principal Investigator: Paul Kent, Oak Ridge National Laboratory |
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Quantum Monte Carlo Simulations of Hydrogen and Water Ice Principal Investigator: Richard Needs, University of Cambridge |
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Safety in Numbers: Discovery of New Solid Li-Ion Electrolytes Principal Investigator: Boris Kozinsky, Bosch |
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Scalable First Principles Calculations for Materials at Finite Temperature Principal Investigator: Markus Eisenbach, Oak Ridge National Laboratory |
