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In nanotechnology to date, much emphasis is placed on the creation of the nanostructures by means of micro- and atomic manipulations. This research ?eld has been highly respected and promoted by the society, polytics, and economics. Rapid progress in this ?eld has been greatly stimulated by more fundamental study on nano- and micromaterials. In this respect, the sci- tists and engineers in di?erent ?elds of physics, chemistry, materials science, and information technology including experimentalists, theorists, and also researchers doing computer simulations have collaborated to form a new...

In nanotechnology to date, much emphasis is placed on the creation of the nanostructures by means of micro- and atomic manipulations. This research ?eld has been highly respected and promoted by the society, polytics, and economics. Rapid progress in this ?eld has been greatly stimulated by more fundamental study on nano- and micromaterials. In this respect, the sci- tists and engineers in di?erent ?elds of physics, chemistry, materials science, and information technology including experimentalists, theorists, and also researchers doing computer simulations have collaborated to form a new...

There has been much progress in the computational approaches in the field of materials science during the past two decades. In particular, computer simula tion has become a very important tool in this field since it is a bridge between theory, which is often limited by its oversimplified models, and experiment, which is limited by the physical parameters. Computer simulation, on the other hand, can partially fulfill both of these paradigms, since it is based on theories and is in fact performing experiment but under any arbitrary, even unphysical, conditions. This progress is indebted to...