Computational quantum mechanics for materials engineers : the EMTO method and applications
著者
書誌事項
Computational quantum mechanics for materials engineers : the EMTO method and applications
（Engineering materials and processes）
Springer, c2007
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.
目次
Basics of Electronic Structure Calculations Exact Muffin-Tin Orbitals Method Slope Matrix Full Charge Density Technique The EMTO-CPA Method Ground State Properties Ordered Solids Binary Alloys Iron-chromium-nickel Alloys
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