Hartree-Fock-Slater Method for Materials Science

The DV-Xα Method for Design and Characterization of Materials

  • Hirohiko Adachi
  • Takeshi Mukoyama
  • Jun Kawai

Part of the Springer Series in Materials Science book series (SSMATERIALS, volume 84)

Table of contents

  1. Front Matter
    Pages I-XVI
  2. Fundamental

    1. Front Matter
      Pages 1-1
    2. Hirohiko Adachi
      Pages 3-20
  3. Materials Science

    1. Front Matter
      Pages 21-21
    2. Masahiko Morinaga, Yoshinori Murata, Hiroshi Yukawa
      Pages 23-48
    3. T. Kamiya, N. Ohashi, J. Tanaka
      Pages 85-120
    4. Kimichika Fukushima
      Pages 121-127
    5. Kazuyoshi Ogasawara, Hirohiko Adachi
      Pages 129-145
    6. Tomohiko Ishii, Masahiro Yamashita, Rika Sekine, Toshiaki Enoki
      Pages 147-160
  4. Spectroscopy

  5. Back Matter
    Pages 237-240

About this book


Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectrallline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.


Approximation Density funcational Hartree-Fock-Slater method Inner-shell spectroscopy Molecular orbital method alloy ceramics design magnetic properties spectroscopy transitions

Editors and affiliations

  • Hirohiko Adachi
    • 1
  • Takeshi Mukoyama
    • 2
  • Jun Kawai
    • 3
  1. 1.Center of Fundamental ChemistryKyoto UniversityKyotoJapan
  2. 2.Kansai Gaidai UniversityOsakaJapan
  3. 3.Dept. of Materials Science and EngineeringKyoto UniversityKyotoJapan

Bibliographic information

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