this is for holding javascript data
Chuck-Hou Yee edited workflow.tex
over 7 years ago
Commit id: 4408057520bdf51667b319cd72b36db55ae34b22
deletions | additions
diff --git a/workflow.tex b/workflow.tex
index 7da0070..0ac3060 100644
--- a/workflow.tex
+++ b/workflow.tex
...
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 the
The 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.