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Computer Simulation of Materials at Atomic Level

Computer Simulation of Materials at Atomic Level

Peter Deák (Editor), Thomas Frauenheim (Editor), Mark R. Pederson (Editor)

ISBN: 978-3-527-60310-7 January 2005 730 Pages


Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level.
The first part provides an overview of the state of the art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose.
The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed.
A CD-ROM supplies various demo programmes of applications.
Choosing models for solids
Empirical potentials
Tight binding
HF-based methods
Density-functional methodologies
Linear response methods
DF Molecular dynamics
Coupling of length scales
IR and Raman spectra of clusters
Ab initio Monte Carlo of Li clusters
Negatively charged halide deficient alkali-halide clusters
Surface reconstruction
Surface reaction
Surface energies of metals
The Si/SiO2 interface
Chemical systems
Proteine folding and other biological systems
Carbon for industry
Alloy theory
Mixed basic calculations on oxides
Constant pressure MD-simulations on a-Si
Structure and dynamics of defects in semiconductors
Dislocation in GaN
Superhard materials
Brittle/Ductile transitions
Optical properties
Luminescense in porous Si
Paramagnetic centers
Semiconductor nanostructures
Defects in semiconductors and in metals
Electronics and catalytic applications of early transition metal oxides
"A compilation of 34 papers from the workshops First-Principles, Tight-Binding, and Empirical Methods for Materials Simulation and Massively Parallel and Superscalar Applications in Computational Materials Science." (SciTech Book News, Vol. 25, No. 4, December 2001)