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Chuck-Hou Yee added Our_proposed_algorithm_for_structure__.tex
over 7 years ago
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Our proposed algorithm for structure prediction generates several novel questions. How does $U$ affect the energy landscape? In particular, 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? We expect that $U$ is only necessary for compounds containing atoms with partially-filled $d$ or $f$ shells or magnetic materials, and this hypothesis deserves to be investigated.
