Chuck-Hou Yee edited workflow.tex  over 7 years ago

Commit id: 4408057520bdf51667b319cd72b36db55ae34b22

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The three stages are outlined in Table.~\ref{tbl:workflow}. In a sense, the steps are opposite of the order taken in solid state synthesis. Here, elements and simple compounds in a chemical system are combined and subjected to heating/cooling programs to provide the kinetic energy necessary for atomic rearrangement to form new stoichiometries (of which there may be more than one). Simultaneously, the stoichiometries crystallize to form structures which are then isolated for further study. Roughly, steps 2 and 3 are simultaneous in experiment. Only after a new crystal structure has been isolated is the electronic properties of the material studied.  On the theoretical side, the treatment of correlations in solids state  has followed a tiered model. Since model given computational constraints. Understanding electronic structure requires accurate determinations of the spectral function, which has historically received  theThe  most detailed treatments modeling of correlations. Correct determination of local geometries for accurate crystal fields, realistic modeling of the Coulomb interaction and $ab initio$ treatment  of the full charge density have been instrumental in bringing theoretical models in alignment with experiment. For the total energies needed for global stability and structure prediction, the vast majority of compounds can be successfully modeled by treating  correlations at the LDA+U level. [citation with quantitative results?]  Ideas to flush out [Gabi, I'm leaving this to you].  \begin{itemize}  \item Correlated materials: still looking for qualitative ideas and heuristics. Quote Mike Norman.  \item Current state: in correlated materials one does bits and pieces.