Computational Materials Science: From Ab Initio to Monte Carlo Methods, Second Edition By Kaoru Ohno
English | PDF,EPUB | 2018 | 433 Pages | ISBN : 3662565404 | 16.75 MB
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.