Detailansicht

InhaltsangabePart 1 Fundamentals: Introduction.- Multiscale Computational Materials Science.- Mathematical and Physical Prerequisites.- Fundamentals of Numerical Simulation.- Part II Computational Methods on Multiscales: Computational Methods on Electronic/Atomistic Scale.- Computational Methods on Microscopic/Mesoscopic 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.- Selected Solutions.

The idea of the book is to provide a comprehensive overview of computational physics methods and techniques, that are used for materials modeling on different length and time scales. Each chapter first provides an overview of the physical basic principles which are the basis for the numerical and mathematical modeling on the respective length-scale. The book includes the micro-scale, the meso-scale and the macro-scale. The chapters follow this classification. The book will explain in detail many tricks of the trade of some of the most important methods and techniques that are used to simulate materials on the perspective levels of spatial and temporal resolution. Case studies are occasionally included to further illustrate some methods or theoretical considerations. Example applications for all techniques are provided, some of which are from the author's own contributions to some of the research areas. Methods are explained, if possible, on the basis of the original publications but also references to standard text books established in the various fields are mentioned.