Introduction

Abstract

The way a scientist looks at the materials world is changing dramatically. Advances in the synthesis of nanostructures and in high-resolution microscopy are allowing us to create and probe assemblies of atoms and molecules at a level that was unimagined only a short time ago — the prospect of manipulating materials for device applications, one atom at a time, is no longer a fantasy. Being able to see and touch the materials up close means that we are more interested than ever in understanding their properties and behavior at the atomic level. Another factor which contributes to the present state of affairs is the advent of large-scale computation, once a rare and highly sophisticated resource accessible only to a few privileged scientists. In the past few years materials modeling, in the broad sense of theory and simulation in integration with experiments, has emerged as a field of research with unique capabilities, most notably the ability to analyze and predict a very wide range of physical structures and phenomena. Some would now say the modeling approach is becoming an equal partner to theory and experiment, the traditional methods of scientific inquiry.