Advances in computer modelling of mineral properties

Extract

The following six papers were presented at a meeting, held in September 1994, which reviewed some of the recent advances in the application of computational methods to mineralogy. Talks covered the developing and challenging field of ab initio quantum mechanical computations as well as new applications and insights afforded by the use and refinement of the more established methods of empirical simulation and modelling. The former attempt to solve Schrdinger's equation for the material in question, and in doing so determine the energy surface and electronic structure. The latter use parameterized interatomic potentials to describe the energy of interaction between pairs or groups of atoms, the parameters typically derived either by fitting to the results of quantum mechanical calculations of small clusters, or empirically determined from fitting to the known physical properties of crystals (e.g. to the elastic constants, structural parameters or dielectric constants). A certain rivalry and antipathy occasionally surfaces between computational theorists from either camp.