Computational Materials Science: From Ab Initio to Monte Carlo Methods

This textbook provides an introduction to modern techniques based on computer simulation to study materials science, including first principles calculations, tight-binding, and classical potential methods, and Monte Carlo simulation. It is designed to give readers sufficient knowledge to begin theoretical studies in modern materials research.

Format: Hardback
Length: 427 pages
Publication date: 23 April 2018
Publisher: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG

The book begins with an introduction to the basic principles of quantum mechanics and statistical mechanics,which are necessary for understanding the numerical methods used in materials research. It then goes on to discuss the many-body Schroedinger equation,which is used to calculate the physical and chemical properties of materials. The local density approximation is usually applied to the exchange-correlation term.

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.

The book begins with an introduction to the basic principles of quantum mechanics and statistical mechanics,which are necessary for understanding the numerical methods used in materials research. It then goes on to discuss the many-body Schroedinger equation,which is used to calculate the physical and chemical properties of materials. The local density approximation is usually applied to the exchange-correlation term.

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.

Weight: 794g
Dimension: 239 x 162 x 29 (mm)
ISBN-13: 9783662565407
Edition number: 2nd ed. 2018