The future focus of nanotechnology will be on realizing new functions over greater scales. This book describes the creation of nano- and microscale structures and functions by controlling temperature, light, pressure, or carrier injections. It includes novel nano-integration technologies such as self-organization of surface nanostructures, quantum well structures, microlithography and micromachines, as well as new techniques of laser spectroscopy and new computational methods.

The field of cluster sciences is currently attracting considerable interest, not only from a fundamental viewpoint but also in relation to future applications to electronic, optical and magnetic devices. Synthesizing specific clusters as a component of useful nanostructures or controlling them as an assembly of nanocomposites is the ultimate aim. In order to understand how to synthesize individual clusters or to investigate properties such as chemical reaction, structural stability, response to external fields, aggregation and phase transitions, a variety of first-principles and empirical calculations and related computer simulations have been performed alongside numerous experiments. This book compiles and collates recent theoretical and experimental advances in the field and demonstrates how the harmony between theory and experiment is contributing to the continuing rapid progress. It will be of interest to both researchers as well as students and newcomers seeking an up-to-date review.

Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.

Synthesizing specific clusters as a component of useful nanostructures or controlling them as an assembly of nanocomposites is the ultimate aim. In order to understand how to synthesize individual clusters or to investigate its properties, a variety of first-principles and empirical calculations and related computer simulations have been performed alongside numerous experiments.

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.