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

Commit id: b9dca20c9b0c474d6f1ec182a17370d7047eeab1

deletions | additions      

       

\section{Outlook}  Uncertainties For materials containing atoms with partially-filled $d$ or $f$ shells, it's clear that correlations are important  in U all three stages of the materials design process. As compared to the theory for weakly-correlated materials, the current frameworks for strongly-correlated materials are not truly ab initio. For example, DFT+DMFT requires the selection of a suitable value of the local coulomb repulsion $U$  and double counting. Hund's coupling $J$, as well as corrections related to subtracting out the Hartree component of the electron-electron interaction already counted in the LDA approximation. [What does GW require? What about Monte Carlo methods?] These additional complexities mean field is open for new ideas and algorithms.  Need The many layers of complexity of modeling correlated materials means that robust algorithms which are capable of automatically handling that complexity are crucial to the user. For example, the selection of reasonable local axes  for the correlated atoms for a given atom should be automatic, leaving the  user friendly codes.  %% \begin{figure}  %% \includegraphics[width=\columnwidth]{}  %% \caption{}  %% \label{fig:contour}  %% \end{figure} to focus on the physics. The development of user-friendly codes where much of the technical nitty-gritties have been abstracted away from the end-user via robust algorithms is crucial for lowering the barrier to entry for the design of correlated materials.