Overview
- Only book to cover the most recent developments in applied quantum theory and their use in modelling materials properties
- First book to cover the applications of these techniques in materials engineering
- Includes supplementary material: sn.pub/extras
Part of the book series: Engineering Materials and Processes (EMP)
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About this book
Forcenturies,composersandmusicianssuccessfullycomplementedeachother. Composers provided humanity with superb compositions, and musicians have been making attempts to vivify the mysterious staves. Great performances, thosethatmanagedtocreatetheexpectedorsometimesunexpectedemotions, always captivated the audience and broke fresh ground for new artworks. The present work belongs to the world of “instrumentalists” and ventures upon creating new perspectives within the ?eld of electronic structure of solid materials. We also have our own great “composers”, such as Walter Kohn and Ole Krogh Andersen. Kohn established the Density Functional theory, the most elegant and useful formulation of the many electron problem, and for that he deservedly won the highest award within the scienti?c world. - dersen created e?cient tools to solve the basic Density Functional equations for solids. Today, his theories are widely used in computational materials science. In January 1997, Andersen, looking for experts within the ?eld, c- tacted Hans Lomholt Skriver’s group in Lyngby, and asked then to vivify his latest tool belonging to the third generation mu?n-tin methods. Since then, many new incarnations of these methods have come to light. This monograph revealsanimplementationofoneoftheoriginalapproaches,namelytheExact Mu?n-Tin Orbitals (EMTO) method. Today theoretical condensed matter physics, besides its fundamental m- sion to facilitate the understanding of the properties of solid materials at the atomic level, also strives to predict useful quantitative and qualitative data for the development of high-performance materials. Computational quantum mechanics brings an increasing demand for new techniques, which make t- oretical investigations more handleable bytoday’s computers.
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Table of contents (9 chapters)
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Front Matter
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Applications
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Front Matter
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Back Matter
Authors and Affiliations
About the author
Dr Levente Vitos is a research fellow at the Research Institute for Solid State Physics and Optics (SZFKI), Budapest, a guest professor at KTH, Sweden, and a researcher at Uppsala University, Sweden. Dr Vitos is considered a world expert on the application of the LMTO quantum mechanical method and its application in materials systems, and the he is the creator of the new EMTO-CPA method. These methods represent the first useful applications of modern applied quantum mechanics that can be used practically in the industrial world of metallurgy and alloy design to model and create novel materials.
Bibliographic Information
Book Title: Computational Quantum Mechanics for Materials Engineers
Book Subtitle: The EMTO Method and Applications
Authors: Levente Vitos
Series Title: Engineering Materials and Processes
DOI: https://doi.org/10.1007/978-1-84628-951-4
Publisher: Springer London
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer-Verlag London 2007
Hardcover ISBN: 978-1-84628-950-7Published: 13 August 2007
Softcover ISBN: 978-1-84996-685-6Published: 22 October 2010
eBook ISBN: 978-1-84628-951-4Published: 10 August 2007
Series ISSN: 1619-0181
Series E-ISSN: 2365-0761
Edition Number: 1
Number of Pages: XII, 237
Number of Illustrations: 92 b/w illustrations