Chuck-Hou Yee edited introduction.tex  almost 8 years ago

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\item they do interesting things and pose special challenges for the material,  and we want to summarize outsanding problems in this area and possible  directions to overcome them.  \end{itemize}\section{Material Design Workflow}  The workflow of materials design naturally break apart into three steps. The  first, and most well-studied, is electronic structure: given a crystal  structure, compute its electronic properties, such as gap size, magnetic  ordering, and superconducting transition temperature. Here, density functional  theory, and its extensions to correlated materials, has been quite successful  in predicting the properties of large classes of materials. In principle, we  can compute lattice properties as well, such as phonon vibrational modes,  stress tensors and thermal expansion coefficients, but we simply call this step  ``electronic structure''.  The second step is structure prediction: given a fixed chemical composition,  say Ce$_2$Pd$_2$Sn, predict its ground state crystal structure. Structure  prediction requires having an accurate method for producing the energy of a  given configuration of atoms. For weakly correlated materials, DFT has been  quite successful  a) Structure to Property [ compute Gaps, Tc’s etc.]  b) Composition to Structure  c) Ingredients to Composition  Correlated materials still looking for qualitative ideas, heuristics,. quote Mike Norman.  In correlated materials one does bits and pieces.  Importance of doing this in conjunction with experiments ( given the primitive stage of the theory )