Gabriel Kotliar edited workflow.tex  over 7 years ago

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\section{Material Design Workflow}  The search for new materials starts with some intuitive idea of what classes of  materials should be explored,and how certain chemistry enhances desireable solid   state observables.   In areas where there is good theoretical understanding and working computational tools,   this intution can then be supplemented by more quantitative calculations. When this understanding is lacking,   one can appeal to analogies, descriptors and machine learning .[ CITE NORMAN'S REVIEW ? arXiv:1601.00709 ].  Designing a proper strategy, thus requires an understanding of the nature of correlations in a given class  of materials.  The workflow of materials design naturally breaks apart in three steps. The  first, and most well-studied, is electronic structure: given a crystal  structure, compute its electronic properties, such as gap size, magnetic