Computational Materials Science - Ohno, Kaoru

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Résumé :
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.

Biographie:
Dr. Kawazoe is a Professor and Professor Emeritus in New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan. He is the author of over 1,000 ISI journal papers with more than 20,000 citations (h-index 63), over 50 books (including editing), and 10 patents on wide range in science and engineering, mainly computational materials science. Professor Kawazoe is the founder of ACCMS (Asian Consortium on Computational Materials Science) with the history of 20 years, and has served hard/soft computer resources to researchers in developing countries. He also contributed to start Japan Nano-Science and -Engineering Society 15 years ago and was the President. These societies are now matured and spread out attracting more members. He was a Mega-grant Leader (1 Million US$/year) in Russian Academy of Science from 2012 to 2015 on gas hydrate research. He holds a number of positions in Japan and worldwide...

Sommaire:
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....