Computational Materials Science
Subtitle: From Ab Initio to Monte Carlo Methods
By: by Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
Contributors: Esfarjani, Keivan; Kawazoe, Yoshiyuki
Edition: 1.
Series: Springer Series in Solid-State Sciences, 0171-1873 -- 129; Springer series in solid-state sciences -- 129.
Publisher: Springer Berlin Heidelberg
Published: 1999
Place of publication: Berlin, Heidelberg
Language: eng
Format: [electronic resource] :
Number of pages: 325
ISBN-13: 9783642598593
Description: This book introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations that enable the physical and chemical properties to be revealed 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. Readers can gain sufficient knowledge to begin theoretical studies in modern materials research.
Table of contents: title: Introduction, Computer Simulation as a Tool of Materials Science, Modelling of Natural Phenomena; title: Ab initio Methods; title: Tight-Binding Methods; title: Empirical Methods and Coarse-Graining; title: Monte Carlo Methods; title: Quantum Monte Carlo Methods.