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Chuck-Hou Yee edited bacoso.tex
over 7 years ago
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\subsection{BaCoSO}
% Illustrates the need for Ran’s reshuffling.
% Illustrates the need for U.
% Outcome, a material that was found slightly earlier experimentally.
For structure prediction, it has been commonly assumed that LDA/GGA is sufficient. Whereas comparisons between compounds with differing compositions certainly require the corrections detailed above, it is assumed that the systematic errors in LDA/GGA energies should cancel for differing structures of a *single* given composition. We argue this is not the case. In fact, correlations are important for comparison of energetics among structures for a single composition.