COMPUTER MODELING OF SOLID-STATE INORGANIC MATERIALS

Computational methods can now make detailed and accurate predictions of the structures of inorganic materials. Electronic-structure calculations are being performed for increasingly large systems, and simulation methods based on 'effective potentials' may now be used to model complex materials. One of the most exciting fields of application is mineralogy, which poses a major challenge to the predictive capacity of contemporary computational techniques. © 1990 Nature Publishing Group.