Potential energy searches computational procedures

In addition to structure determination from powder diffraction data as described earlier, another area of considerable current interest is the computational prediction of crystal structures based on energy simulation techniques. In such work, the potential energy, E(r), is computed as a function of the set of variables T that define the structure (the unit cell and space group are usually also included as variables in such calculations), and the E r) hypersurface is searched to find the structure of minimum energy. Representative examples of work in this field may be found in Refs. [74-79], and some work involving the use of evolutionary algorithms to carry out the search procedure has been reported [80-82]. 

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