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

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The three stages are outlined in Table~\ref{tbl:workflow}. The theoretical workflow progresses in reverse order from experimental solid state synthesis. There, elements and simple compounds in a chemical system are combined and subjected to heating/cooling cycles to provide the kinetic energy necessary for atomic rearrangement to form new stoichiometries (of which there may be more than one). The stoichiometries crystallize to form structures which are then isolated for study of their electronic properties.  For weakly-correlated materials, the entire workflow can be built around DFT. However, for strongly correlated materials, we adopt a hybrid approach guided by tradeoffs between accuracy and computational constraints. For global stability and structure prediction, we use DFT, or LDA+U if some treatment of correlations is necessary. Once the final structures are obtained, we proceed to DMFT or GW for detailed analysis of the electronic structure. It would be desirable to have GW or DMFT implementations for large systems, and there has been recent progress in this direction [CITE SAVRAOSV VOLLHARDT AND HAULE]. direction~\cite{Savrasov_2001, Leonov_2014, Haule_2015}.  However, only LDA+U can currently scale to produce total energies for searches involving thousands of compounds. Finally, given the developing state of theory for correlated materials, experimental tests of predictions provide valuable feedback for the refinement of theory.