The development of new materials typically requires an iterative sequence of synthesis and characterization, but high-performance computing (HPC) adds another dimension to the process: materials can be synthesized and/or characterized virtually as well, and it is often an overlapping quilt of data from these four aspects of design that is used to develop a new material. This is made possible, in large measure, by the algorithms and hardware collectively referred to as HPC. Prominent within this developing approach to materials design is the increasingly important role that quantum mechanical analysis techniques have come to play. These techniques are reviewed with an emphasis on their application to materials design. This issue of MRS Bulletin highlights specific examples of how such HPC tools are used to advance energy science research in the areas of nuclear fission, electrochemical batteries, photovoltaic energy conversion, hydrocarbon catalysis, hydrogen storage, clathrate hydrates, and nuclear fusion.
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