Computational Materials Science: From Basic Principles to Material Properties

✍ Scribed by The Editors (auth.), W. Hergert, M. Däne, A. Ernst (eds.)

• Publisher: Springer-Verlag Berlin Heidelberg
• Year: 2004
• Tongue: English
• Leaves: 318
• Series: Lecture Notes in Physics 642
• Edition: 1
• Category: Library

✦ Synopsis

Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.

✦ Table of Contents

1. Introduction....Pages 1-3
   2. The Essentials of Density Functional Theory and the Full-Potential Local-Orbital Approach....Pages 7-21
   3. Methods for Band Structure Calculations in Solids....Pages 23-54
   4. A Solid-State Theoretical Approach to the Optical Properties of Photonic Crystals....Pages 55-74
   5. Simulation of Active and Nonlinear Photonic Nano-Materials in the Finite-Difference Time-Domain (FDTD) Framework....Pages 75-101
   6. Symmetry Properties of Electronic and Photonic Band Structures....Pages 103-125
   7. From the Cluster to the Liquid: Ab-Initio Calculations on Realistic Systems Based on First-Principles Molecular Dynamics....Pages 129-157
   8. Magnetism, Structure and Interactions at the Atomic Scale....Pages 159-176
   9. Molecular Dynamics Simulations in Biology, Chemistry and Physics....Pages 177-206
   10. Computational Materials Science with Materials Studio $^{\rlap{\LARGE(\circ)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,$ : Applications in Catalysis....Pages 207-221
   11. Integration of Modelling at Various Length and Time Scales....Pages 223-233
   12. Simulation of the Material Behavior from the Engineering Point of View – Classical Approaches and New Trends....Pages 235-257
   13. Parallel Implementation Strategiesfor Algorithms from Scientific Computing....Pages 261-281
   14. Multi-Grid Methods – An Introduction....Pages 283-311
   

✦ Subjects

Condensed Matter;Characterization and Evaluation of Materials;Mathematical and Computational Physics;Physics and Applied Physics in Engineering