Theory and computation play an increasingly important role in the field of mineral physics by allowing the scientist to probe environments, such as the deep Earth, that are challenging or impossible to access extensively by experiment. Quantum mechanical methods are often the technique of choice, usually based on Kohn-Sham density functional theory as the computationally most practical approach for solids. Although calculations at this level can already be performed on thousands of atoms (Soler et al. 2002; Cankurtaran et al. 2008), the ability to sample nuclear configuration space is often restricted. While density functional theory is typically...

First Page Preview

First page PDF preview
You do not currently have access to this article.