The theoretical underpinnings of the properties of nanostructures has becom
e a frontier activity in materials science. Although ab initio and empirica
lly based calculations of the properties of bulk materials and their surfac
es have advanced significantly in the past several decades, the extension o
f these methods to nanocrystals, nanotubes, and large molecular structures
is not trivial or automatic. However, considerable progress has been made.
Here, we review the status of the theoretical efforts to predict and explai
n properties of bulk solids and then describe extensions and applications t
o nanoscience and nanotechnology. (C) 2001 Elsevier Science B.V. All lights
reserved.