Computational mineralogy is fast becoming the most effective and quantitatively accurate method for successfully determining structures, properties and processes at the extreme pressure and temperature conditions that exist within the Earth's deep interior. It is now possible to simulate complex mineral phases using a variety of theoretical computational techniques that probe the microscopic nature of matter at both the atomic and sub-atomic levels. This introductory guide is for geoscientists as well as researchers performing measurements and experiments in a lab, those seeking to identify minerals remotely or in the field, and those seeking specific numerical values of particular physical properties. Written in a user- and property-oriented way, and illustrated with calculation examples for different mineral properties, it explains how property values are produced, how to tell if they are meaningful or not, and how they can be used alongside experimental results to unlock the secrets of the Earth.

‘This helpful tutorial and text fills a hole in the literature and should be of interest in fields ranging from solid state chemistry to materials science and engineering, as well as its primary target audience in geophysics. Topics covered range from crystallography to viscosity to optics. Each of the areas covered could be one or more books on its own, but here they are drawn together as an accessible introduction for many areas of computational materials research. Carefully chosen references should allow the researcher to explore farther, and there is sufficient background material that students will be able to get beyond the ‘black box’ stage and understand if their results are converged and meaningful. Even experienced researchers will find this volume useful as a reference.’

Ronald Cohen - Earth and Planets Laboratory, Carnegie Institution for Science