Computational Materials Science

Description

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. Front Matter ....Pages i-xii Introduction (Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe)....Pages 1-5 Ab Initio Methods (Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe)....Pages 7-197 Tight-Binding Methods (Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe)....Pages 199-230 Empirical Methods and Coarse-Graining (Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe)....Pages 231-260 Monte Carlo Methods (Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe)....Pages 261-338 Quantum Monte Carlo (QMC) Methods (Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe)....Pages 339-352 Back Matter ....Pages 353-427