Kaoru Ohno – författare

The field of cluster science is currently attracting considerable interest, not only from a fundamental standpoint, but also through its future applications to electronic, optical, magnetic, and other devices. Synthesizing specific clus­ ters as a unit of useful nanostructures or controlling them as an assembly of nanocomposites is one of the ultimate purposes in this field. In order to understand how to synthesize individual clusters and t_o investigate physical properties, chemical reactions, structural stability, response to external fields, aggregation, phase transition, and other aspects of clusters, a great deal of effort has gone into experiment, theory and computer simulation in this area. This is presumably motivated by the fact that a high level of collaboration between theoretical and experimental researchers is particularly important for progress in the field of cluster science. The present book aims to collect together recent advances in this rapidly growing field. The authors are all active researchers, collaborating both ex­ perimentally and theoretically in this field, and most of them have regularly participated in the IMR Workshop, held for three years starting from 1998 at the Institute for Materials Research in Tohoku University. This book is suitable for both theoretical and experimental researchers and also for re­ searchers and graduate students working in related subjects, who wish to overview recent advances in the field.

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 interdisciplinary ?eld. This book covers the recent advances in this growing research ?eld, in particular, those developed mainly in the interdisciplinary research project named “Materials science for nano- and microscale control: Creation of new structures and functions,” which was formed in 2004 in the Graduate School of Engineering of Yokohama National University in collaboration with the Institutefor Materials Research, Tohoku University and other universities. The topics described in this book are as follows.

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 interdisciplinary ?eld. This book covers the recent advances in this growing research ?eld, in particular, those developed mainly in the interdisciplinary research project named “Materials science for nano- and microscale control: Creation of new structures and functions,” which was formed in 2004 in the Graduate School of Engineering of Yokohama National University in collaboration with the Institutefor Materials Research, Tohoku University and other universities. The topics described in this book are as follows.

The field of cluster science is currently attracting considerable interest, not only from a fundamental standpoint, but also through its future applications to electronic, optical, magnetic, and other devices. Synthesizing specific clus­ ters as a unit of useful nanostructures or controlling them as an assembly of nanocomposites is one of the ultimate purposes in this field. In order to understand how to synthesize individual clusters and t_o investigate physical properties, chemical reactions, structural stability, response to external fields, aggregation, phase transition, and other aspects of clusters, a great deal of effort has gone into experiment, theory and computer simulation in this area. This is presumably motivated by the fact that a high level of collaboration between theoretical and experimental researchers is particularly important for progress in the field of cluster science. The present book aims to collect together recent advances in this rapidly growing field. The authors are all active researchers, collaborating both ex­ perimentally and theoretically in this field, and most of them have regularly participated in the IMR Workshop, held for three years starting from 1998 at the Institute for Materials Research in Tohoku University. This book is suitable for both theoretical and experimental researchers and also for re­ searchers and graduate students working in related subjects, who wish to overview recent advances in the field.

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 interdisciplinary ?eld. This book covers the recent advances in this growing research ?eld, in particular, those developed mainly in the interdisciplinary research project named “Materials science for nano- and microscale control: Creation of new structures and functions,” which was formed in 2004 in the Graduate School of Engineering of Yokohama National University in collaboration with the Institutefor Materials Research, Tohoku University and other universities. The topics described in this book are as follows.

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 advances in computational physics and chem­ istry. Ab initio methods are being used widely and frequently in order to determine the electronic and/or atomic structures of different materials. The ultimate goal is to be able to predict various properties of a material just from its atomic coordinates, and also, in some cases, to even predict the sta­ ble atomic positions of a given material. However, at present, the applications of ab initio methods are severely limited with respect to the number of par­ ticles and the time scale of dynamical simulation. This is one extreme of the methodology based on very accurate electronic-level calculations.

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 advances in computational physics and chem­ istry. Ab initio methods are being used widely and frequently in order to determine the electronic and/or atomic structures of different materials. The ultimate goal is to be able to predict various properties of a material just from its atomic coordinates, and also, in some cases, to even predict the sta­ ble atomic positions of a given material. However, at present, the applications of ab initio methods are severely limited with respect to the number of par­ ticles and the time scale of dynamical simulation. This is one extreme of the methodology based on very accurate electronic-level calculations.

The field of cluster science is currently attracting considerable interest, not only from a fundamental standpoint, but also through its future applications to electronic, optical, magnetic, and other devices. Synthesizing specific clus­ ters as a unit of useful nanostructures or controlling them as an assembly of nanocomposites is one of the ultimate purposes in this field. In order to understand how to synthesize individual clusters and t_o investigate physical properties, chemical reactions, structural stability, response to external fields, aggregation, phase transition, and other aspects of clusters, a great deal of effort has gone into experiment, theory and computer simulation in this area. This is presumably motivated by the fact that a high level of collaboration between theoretical and experimental researchers is particularly important for progress in the field of cluster science. The present book aims to collect together recent advances in this rapidly growing field. The authors are all active researchers, collaborating both ex­ perimentally and theoretically in this field, and most of them have regularly participated in the IMR Workshop, held for three years starting from 1998 at the Institute for Materials Research in Tohoku University. This book is suitable for both theoretical and experimental researchers and also for re­ searchers and graduate students working in related subjects, who wish to overview recent advances in the field.

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.