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Methods and Instrumentation
On the basis of the given brilliances of present-day synchrotron radiation sources one easily estimates that they should be ideally suited for...
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Coherent Elastic Nuclear Resonant Scattering
In the field of x-ray diffraction, the intensity and the direction of scattered waves are determined by the properties of the individual scatterers...
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5. Simulation of Active and Nonlinear Photonic Nano-Materials in the Finite-Difference Time-Domain (FDTD) Framework
A numerical method is presented that unites three-dimensional finite-differnce time-domain (FDTD) computer simulations of active, nonlinear photonic...
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13. Parallel Implementation Strategiesfor Algorithms from Scientific Computing
Many applications from scientific computing are computationally intensive and can therefore benefit from a realization on a parallel or a distributed...
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Introduction
The scattering of x-rays is a very powerful tool to investigate the structure and dynamics of condensed matter. The research in this field can be...
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Outlook and Perspectives
Nuclear resonant scattering has significantly benefitted from the development of third-generation synchrotron radiation sources. This trend will...
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General Aspects of Nuclear Resonant Scattering
Nuclear resonant scattering (NRS) unites a number of different scattering processes that can be used to investigate properties of condensed matter....
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11. Integration of Modelling at Various Length and Time Scales
Materials modelling tools have become increasingly integrated in the R&D portfolio. The unique insights available through simulation of materials at...
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14. Multi-Grid Methods – An Introduction
The lecture will give an introductory overview on multi-grid methods. Multi-grid methods are fast solvers for algebraic equations derived from the...
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6. Symmetry Properties of Electronic and Photonic Band Structures
Group theoretical investigations have a huge potential to simplify calculations in solid state theory. We will discuss the application of group...
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8. Magnetism, Structure and Interactions at the Atomic Scale
An efficient scheme is developed to study magnetism and structure as well as interaction between supported particles on the atomic scale. Starting by...
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10. Computational Materials Science with Materials Studio $^{\rlap{\LARGE\(\circ\)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,$ : Applications in Catalysis
In this article, developments in the primary ab initio quantum mechanics codes (CASTEP and DMol3) to solve critical problems in materials design and...
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2. The Essentials of Density Functional Theory and the Full-Potential Local-Orbital Approach
Density functional theory for the ground state energy in its modern understanding which is free of representability problems or other logical...
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9. Molecular Dynamics Simulations in Biology, Chemistry and Physics
We review recent progress in understanding fundamental processes in biology, chemistry and physics on the basis of ab initio and molecular dynamics...
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Inelastic Nuclear Resonant Scattering
Soon after the discovery of the M⊙ssbauer effect it became clear that nuclear resonant absorption would be a very sensitive tool for the...
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Appendix
This section deals with the calculation of the energy eigenvalues of the nuclear hyperfine interaction that are required for determination of the...
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Structure of Polymer Melts and Blends: Comparison of Integral Equation Theory and Computer Simulations
This review covers the most recent developments using the Polymer Reference Interaction Site Model (PRISM) integral equation theory to study polymer...
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3. Methods for Band Structure Calculations in Solids
The calculation of the ground-state and excited-state properties of materials is one of the main goals of condensed matter physics. While the most...
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4. A Solid-State Theoretical Approach to the Optical Properties of Photonic Crystals
In this chapter, we outline an efficient approach to the calculation of the optical properties of Photonic Crystals. It is based on solid state...
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12. Simulation of the Material Behavior from the Engineering Point of View – Classical Approaches and New Trends
The analysis of any engineering structure is based on three steps - the choice of a material model, of a structural model and of an analytical or...