Computational Materials Science From Basic Principles to Material Properties /

• Corporate Author: SpringerLink (Online service)
• Other Authors: Hergert, Wofram (Editor, http://id.loc.gov/vocabulary/relators/edt), Ernst, Arthur (Editor, http://id.loc.gov/vocabulary/relators/edt), Däne, Markus (Editor, http://id.loc.gov/vocabulary/relators/edt)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2004.
• Edition: 1st ed. 2004.
• Series: Lecture Notes in Physics, 642
• Subjects: Condensed matter.; Materials science.; Mathematical physics.; Engineering.; Condensed Matter Physics.; Characterization and Evaluation of Materials.; Theoretical, Mathematical and Computational Physics.; Engineering, general.

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 desig...

Table of Contents:

• Introduction
• Density Functional Theory and the Full-Potential Local-Orbital Approach
• Methods for Band Structure Calculations in Solids
• A Solid-State Theoretical Approach to the Optical Properties of Photonic Crystals
• Simulation of Active and Nonlinear Photonic Nanomaterials in the Finite-Difference Time-Domain Framework
• Symmetry Properties of Electronic and Photonic Band Structures
• From the Cluster to the Liquid: Ab initio Calculations on Realistic Systems Based on First-Principles Molecular Dynamics
• Magnetism, Structure and Interactions at the Atomic Scale
• Present-Day Achievements of Molecular Dynamics Simulations
• Computational Materials Science with 'Materials Studio': Applications in Catalysis
• Integration of Modelling at Various Length and Time Scales
• Simulation of Material Behaviour from the Engineering Viewpoint - Classical Approaches and New Trends
• Parallel Implementation Strategies for Algorithms from Scientific Computing
• Multi-Grid Methods - An Introduction.