Computational Quantum Mechanics for Materials Engineers

1. Front Matter

   Pages I-XII

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2. The Method

   1. Front Matter

      Pages 1-1

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   2. Basics of Electronic Structure Calculations

      Pages 3-12

   3. Exact Muffin-tin Orbitals Method

      Pages 13-35

   4. Slope Matrix

      Pages 37-57

   5. Full Charge Density Technique

      Pages 59-81

   6. The EMTO-CPA Method

      Pages 83-94

3. Applications

   1. Front Matter

      Pages 95-95

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   2. Ground-state Properties

      Pages 97-123

   3. Ordered Solids

      Pages 125-147

   4. Binary Alloys

      Pages 149-187

   5. Iron—chromium—nickel Alloys

      Pages 189-206

4. Back Matter

   Pages 207-237

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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.

• Applied Quantum Mechanics
• Disordered alloys
• Metals
• Oxides
• Surfaces
• alloy
• modeling
• quantum mechanics

• Applied Materials Physics Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, Sweden

  Levente Vitos

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.

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