Chuck-Hou Yee Finished describing steps of workflow.  almost 8 years ago

Commit id: 252a49e6f53f24af64da75c9dd41fc2fb615206d

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total energies which enable accurate comparisons of the generated structures:  successes include the prediction of a new compounds in the Ce-Ir-In  system~\cite{Fredeman_2011}, as well as predictions of over 50 new 18-valent  ternary semiconductors~\cite{Gautier_2015}. We However, for correlated materials,  we  argue that extensions taking into account the effect of correlations on the  total energy is important for obtaining the correct ground-state structure for  a given composition.  The third and final step is global stability: given the lowest energy structure  of a fixed composition, check whether it is stable against decomposition to all  other compositions in the chemical system. This requires knowledge of all other  known stable compositions, their crystal structures and total energies, made  possible by the construction of materials databases containing data in  standardized computable formats, such as the Materials Project, AFlowLib and  NIMS. With this information, the energetic convex hull for a chemical system  can be constructed and the target composition checked for stability.  \begin{table}   \begin{tabular}{ c c c }  ElecName \begin{tabular}{l|c|c}  \hline  Name  & Step & Descirption Description  \\ Eelectronic \hline  electronic  structure & structure => peroperty property  & "bread-and butter" of electroic electronic  sturcture codes, DFT, DFT+DMFT \\ structure prediction & composition => structure & Evolutionary evolutionary  algorithm, Monte Carlo, minima hopping \\ global stability & chemical system => composition & Materials materials  databases, convex hull \\ \hline  \end{tabular} \caption{Three-step workflow of materials design.} \label{tbl:workflow}  \end{table}  a) Structure to Property [ compute Gaps, Tc’s etc.]  b) Composition to Structure  c) Ingredients to Composition  The three stages are outlined in Table.~\ref{tbl:workflow}  Correlated materials still looking for qualitative ideas, heuristics,. quote Mike Norman.