this is for holding javascript data
Ran Adler edited bacoso.tex
over 7 years ago
Commit id: 66ae652a376bd892c36a80503167f255ef0db050
deletions | additions
diff --git a/bacoso.tex b/bacoso.tex
index 97acfe3..22da360 100644
--- a/bacoso.tex
+++ b/bacoso.tex
...
There are several open questions. What is the effect of U on the energy landscape. Does U simply shift the local minima relative to one another, or does it create and destroy minima? Additionally, when is U necessary for correct reordering of the candidate energies? Perhaps U is only necessary for compound containing correlated atoms, or magnetic materials. Larger scale studies on multiple keystone compositions is necessary.
In conclusion, or proposed strategy for structural prediction is as follows: first perform USPEX runs with spin-polarized DFT to generate the list of structures occupying local minima in the energy landscape. Then, apply LDA+U to the resulting structures to reorder the total energies to determine the true ground state structure. This is a more economical
way to find the ground state than running USPEX with LDA+U, since LDA+U is more expensive than LDA.