Computational Materials Science

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.