Nanoscale materials science of computer simulation: from the basic principle to implement algorithms(Chinese Edition)

Pub 2016-04-01 394 Huazhong University Press This book introduces the computational materials science basic theory of the more commonly used micro-scale simulation methods. in-depth discussion of a variety of numerical simulation methods achieve numerical convergence of the algorithm and stability. we reviewed the recent X new computational materials science research at home and abroad. The book is divided into six chapters. The first two chapters contain theoretical basis of material simulation. Chapter 1 introduces the necessary mathematical basis. including linear algebra. interpolation and fitting. optimization. numerical integration and other aspects of group theory. Chapter 2 describes the quantum mechanics. crystal point group and solid theoretical basis. Chapter 3 introduces the first-principles. including HartreeFo...