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Computational materials science : from basic principles to material properties

Author: W Hergert; A Ernst; M Däne
Publisher: Berlin ; New York : Springer, ©2004.
Series: Lecture notes in physics, 642.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
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 designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Computational materials science.
Berlin ; New York : Springer, ©2004
(DLC) 2004102310
(OCoLC)55508632
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: W Hergert; A Ernst; M Däne
ISBN: 9783540399155 3540399151
OCLC Number: 268562763
Description: 1 online resource (xvi, 320 pages) : illustrations (some color).
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.
Series Title: Lecture notes in physics, 642.
Responsibility: W. Hergert, A. Ernst, M. Däne (eds.).
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Abstract:

Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new  Read more...

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