Since the introduction of quantum theory in 1925 by Werner Heisenberg (Heisenberg, 1925), great strides have been made in the use of quantum mechanics and molecular modelling (Fig. 6.1) to predict the electronic and geometric structures of matter, including minerals (Gibbs, 1982; Tossell and Vaughan, 1992; Cygan and Kubicki, 2001). Few of these applications would have been possible without the great advances made over the past 40 years in digital computers. The application of modern electronic structure theory to matter has resulted in a fundamental understanding of how atomic arrangements affect the...

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