They work closely with experimental groups on a variety of projects including the study of new materials, surfaces, and defects in crystals. The past five years have seen an impressive development of computational tools for understanding solids, both in terms of the introduction of clever new formalisms and in terms of the availability of more powerful computer hardware and software. This has facilitated the modeling of more complex materials in their ground state and the development of models for excited state and finite temperature treatments of materials. It is an exciting time to participate in these developments. Specifically, density functional theory provides the framework for treating the electronic structure of the materials, and classical and semiclassical molecular dynamics theory provides the framework for treating the nuclear motions.
Pseudopotential theory provides an efficient numerical simplification.
They are also examining defects in these materials.