Part I Fundamentals
Introduction
Multiscale Computational Materials Science
Mathematical and Physical Prerequisites
Fundamentals of Numerical Simulation
Part II Computational Methods on Multiscales
Summary of Part I
Computational Methods on Electronic/Atomistic Scale
Computational Methods on Atomistic/Microscopic Scale
Computational Methods on Microscopic/Mesoscopic Scale
Perspectives in Multiscale Materials Modeling
Further Reading
Mathematical Definitions
Sample code for the main routine of a MD simulation
A Sample Makefile
Tables of Physical Constants
List of Algorithms
Selected Solutions.