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Material design and discovery with computational materials science
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The discovery and design of new materials to improve existing technologies or enable newapplications is a driving force for much of the research that takes place in multiple disciplines,including materials scienceand engineering, condensedmatter physics, and materials chemistry. This article reviews the way in which computational methods are being applied toachieve the promise of “materials by design.” In particular, the article reviews the technologiesthat have enabled the evolution of computational materials science as a field and its integration with cutting-edgeexperimental methods. Illustrative applications are discussed where traditional computational methods and materials informatics approaches wereapplied to design new materials. The article concludes with a discussion of the future outlook ofcomputational materialsscience within the context of material design and discovery.
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