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Gabriel Kotliar edited workflow.tex
over 7 years ago
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one can appeal to analogies, descriptors and machine learning .[ CITE NORMAN'S REVIEW ? arXiv:1601.00709 ].
Designing a proper strategy, thus requires an understanding of the nature of correlations in a given class
of materials. Irrespectively of the degree of correlation, it is natural to divide the workflow of materials design
into three different steps, of course, how to
carrry carry them out in practice will depend on the level of correlation.
The
first, and most well-studied, is the calculation of the electronic structure, namely how to go
...
Successes include the prediction of a new compounds in the Ce-Ir-In
system~\cite{Fredeman_2011}. Notable failures, include elemental Pu, where non magnetic DFT
calculations underestimates the volume of the $\delta$ phase by more than 25$\%$
while magnetic calculations predict a large magnetic moment ($ 5
\Mu_B$ {\Mu}_B$ which is not observed experimentally).
Notice however, that in spite of this failure, DFT + orbital polarization can predict the order of the structures.
However, for correlated materials,
we argue that extensions taking into account the effect of correlations on the