Quantum mechanical electronic structure calculations are playing an increasingly useful role in many areas of mineralogy and geochemistry. This review introduces the density functional method for such calculations, gives an overview of the density functionals developed at the University of Minnesota, and summarizes selected applications using these density functionals that are relevant to mineralogy and geochemistry.

A key reason for the importance of computational methods in mineralogy is the ability to explore problems that cannot easily be studied in the laboratory. For example, it is very difficult to carry out laboratory studies under the real conditions of the Earth’s mantle...

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