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Computational Materials Discovery (eBook, PDF)

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New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality.Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split ...

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