Computer Simulation of Materials at Atomic Level
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Computer Simulation of Materials at Atomic Level

Computer Simulation of Materials at Atomic Level


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About the Book

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.

Table of Contents:
METHODS Choosing models for solids Empirical potentials Tight binding HF-based methods Density-functional methodologies Linear response methods DF Molecular dynamics Coupling of length scales APPLICATIONS: CLUSTERS IR and Raman spectra of clusters Ab initio Monte Carlo of Li clusters Negatively charged halide deficient alkali-halide clusters APPLICATIONS: SURFACE, INTERFACE Surface reconstruction Surface reaction Surface energies of metals The Si/SiO2 interface APPLICATIONS: BULK, STRUCTURE 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 APPLICATIONS: BULK, PROPERTIES 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

Review :
"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


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Product Details
  • ISBN-13: 9783527603107
  • Publisher: Wiley-VCH Verlag GmbH
  • Publisher Imprint: Wiley-VCH Verlag GmbH
  • Height: 250 mm
  • No of Pages: 730
  • Weight: 666 gr
  • ISBN-10: 3527603107
  • Publisher Date: 28 Jan 2005
  • Binding: Other digital
  • Language: English
  • Spine Width: 15 mm
  • Width: 130 mm


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