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Accurate ab initio methods for performing quantum mechanical calculations
have been available for many years, but their speed, complexity and
instability have generally constrained researchers to studying only
a few systems at a time. However, advances in computer speed and
ab initio algorithms have now created fast and robust codes, where
large numbers of calculations can be performed automatically, making
it possible to do high-throughput ab initio computation. High-throughput
computations can be used to efficiently screen and optimize for desired
properties in broad classes of materials, as well as create large
databases for data mining applications that can guide both experiments
and further calculations. This paper discusses some of the challenges
associated with preparing, running collecting and assessing ab initio
results in a high-throughput framework. An example application is
given in the area of crystal structure prediction for binary alloys.
The high-throughput results are in good agreement with known data,
and suggest many possible new compounds not yet seen experimentally.
Data mining techniques are used to find correlations among structural
energies, and the correlations are then used to accelerate identification
of stable crystal structures in new alloys.