Density functional methods and applications to materials problems

Density functional theory provides a first-principles approach for computing the geometric and electronic structures, and wealth of corresponding properties, of a wide range of materials types and compositions, including bulk solids, surfaces, defects and clusters of molecules. Recent developments under each of these themes are outlined and the breadth of current applications is illustrated by typical examples. Issues associated with the implementation and performance of density functional methods on parallel computer architectures are discussed.