Computational Materials Science
Computational Materials Science This textbook introduces modern techniques based on computer simulation to study materials science. For the exchange-correlation term, the local density approximation…
Specifikacia Computational Materials Science
Computational Materials Science
This textbook introduces modern techniques based on computer simulation to study materials science. For the exchange-correlation term, the local density approximation is usually applied. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces.
In the second half of the book, Monte Carlo simulation is discussed in detail. 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. 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.