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Chuck-Hou Yee edited introduction.tex
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In contrast, materials design for strongly correlated systems is less mature, stemming from the fundamental challenge of understanding the physics of electron correlations. Correlated systems exhibit novel phenomena not observed in weakly-correlated materials: metal-insulator transitions, magnetic order and unconventional superconductivity are salient examples. While designing and optimizing materials with these properties would advance both technology and our understanding of the underlying physics, in practice we lack a tool akin to DFT capable of reliably modeling properties and scaling up to the thousands of calculations necessary.
In this article, we seek to summarize outstanding challenges in the area, especially as it pertains to correlated materials, and propose strategies to solve them. We begin by providing a practical definition of
correlations, correlations (Sec.~\ref{sec:correlations}), followed
In order to understand by a view of the
challenges particular to correlations in workflow of materials
design, design (Sec.~\ref{sec:workflow}). Then we
need give four examples of materials design in correlated systems to
better define what we mean by illustrate the application of our ideas (Sec.~\ref{sec:exhibits}a-d) and conclude with a
correlated material, which we do in Sec.~\ref{sec:correlations}. brief outlook.
% To be precise, we can phrase the question of materials design concretely as follows: given a chemical system, determine the crystal structures and electronic properties of all stable compounds formed by the constituent elements. To give a concrete example, if the chemical system of interest is Li-Fe-P-O, determine all binaries, ternaries and quaternaries and compute their properties (turns out LiFePO$_4$ is a promising battery material). This problem involves coordinating many moving pieces, including structural prediction, determination of thermodynamic stability against competing phases and computation of electronic properties. In this article, we seek to summarize outstanding challenges in the area, especially as it pertains to correlated materials, and propose strategies to solve them.