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The DV-Xα Molecular-Orbital Calculation Method

  • Book
  • © 2015

Overview

Editors:
  1. Tomohiko Ishii

    1. Faculty of Engineering Dept. of Advanced Materials Science, Kagawa University, Takamatsu, Japan

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  2. Hisanobu Wakita

    1. Faculty of Science, Fukuoka University, Johnan-ku, Fukuoka, Japan

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  3. Kazuyoshi Ogasawara

    1. Department of Chemistry, Kwansei Gakuin University, Hyogo, Japan

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  4. Yang-Soo Kim

    1. Korea Basic Science Institute, Suncheon, Korea, Republic of (South Korea)

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  • Includes advanced reviews on the DV-Xa method
  • Describes future applications in materials science and spectroscopy
  • Features historical developments
  • Contributors from academia and industry a method
  • Contributors from academia and industry
  • Includes supplementary material: sn.pub/extras

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Table of contents (14 chapters)

  1. Front Matter

    Pages i-x
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  2. Fundamentals

    1. Front Matter

      Pages 1-1
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    2. The DV-Xα Molecular Orbital Calculation Method and Recent Development

      • Yoshiyuki Kowada, Kazuyoshi Ogasawara
      Pages 3-23

  3. Recent Theoretical Progress

    1. Front Matter

      Pages 25-25
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    2. Algebraic Molecular Orbital Theory

      • Jun Yasui
      Pages 27-47

    3. Analytical Expression of Molecular Integrals over Slater-Type Functions for Generating Their Polynomial Expressions

      • Jun Yasui
      Pages 49-106

    4. Atom-Atom Interaction Potential from the Gaussian Quadrature Method and Classical Molecular Dynamics

      • Kimichika Fukushima
      Pages 107-133

    5. Comparison of Contributions to Interatomic Interactions Between Covalent and Ionic Bonds from Total Energy Calculations

      • Kimichika Fukushima
      Pages 135-139

    6. Total Energy Calculation by DV-Xα Method and Its Accuracy

      • Katsumi Nakagawa
      Pages 141-181

    7. Energy Expression of the Chemical Bond Between Atoms in Hydrides and Oxides and Its Application to Materials Design

      • Masahiko Morinaga, Hiroshi Yukawa, Hiromi Nakai
      Pages 183-213

  4. Applications

    1. Front Matter

      Pages 215-215
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    2. Comparative Study on Optical Properties of YPO4: Mn, Zr Phosphor by Experiment and Calculation

      • Mamoru Kitaura, Shinta Watanabe, Kazuyoshi Ogasawara, Akimasa Ohnishi, Minoru Sasaki
      Pages 217-235

    3. Applications of DV-Xα Method for New Material Design in Dye-Sensitized Solar Cell

      • Dong-yoon Lee, Yang-Soo Kim
      Pages 237-256

    4. Microscopic Approach to Water by Using the DV-Xα Method, and Some Innovative Applications

      • Sunao Sugihara, Takashi Igarashi, Chikashi Suzuki, Kenji Hatanaka
      Pages 257-289

    5. Electronic Structure and Chemical Bonding of Li1.1Nb0.9O2−y as a Negative Electrode Material for Lithium Secondary Batteries

      • Yang-Soo Kim, Chan-Seo You, Ri-Zhu Yin, Changkeun Back, Dong-yoon Lee, Masataka Mizuno et al.
      Pages 291-301

    6. Chemical Bonding, Point Defects and Positron Lifetimes in FeSi2 from First-Principles Calculations

      • Masataka Mizuno, Hideki Araki
      Pages 303-323

    7. Structural Analysis of Al2TiO5 at Room Temperature and at 600 °C by DV-Xα Approach (II)

      • Myung Chul Chang
      Pages 325-332

    8. Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex

      • Tomohiko Ishii, Masahiro Kenmotsu, Kiyoshi Tsuge, Genta Sakane, Yoichi Sasaki, Masahiro Yamashita et al.
      Pages 333-357

  5. Back Matter

    Pages 359-361
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Keywords

About this book

This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.

Editors and Affiliations

  • Faculty of Engineering Dept. of Advanced Materials Science, Kagawa University, Takamatsu, Japan

    Tomohiko Ishii

  • Faculty of Science, Fukuoka University, Johnan-ku, Fukuoka, Japan

    Hisanobu Wakita

  • Department of Chemistry, Kwansei Gakuin University, Hyogo, Japan

    Kazuyoshi Ogasawara

  • Korea Basic Science Institute, Suncheon, Korea, Republic of (South Korea)

    Yang-Soo Kim

About the editors

Prof. Dr. Tomohiko ISHII is based at the Department of Advanced Materials Science
Faculty of Engineering, Kagawa University, Japan. He has published 166 articles.

Membership in Societies:
The Physical Society of Japan
The Chemical Society of Japan
Japan Society of Coordination Chemistry
The Society for Discrete Variational X Alpha

Bibliographic Information

  • Book Title: The DV-Xα Molecular-Orbital Calculation Method

  • Editors: Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim

  • DOI: https://doi.org/10.1007/978-3-319-11185-8

  • Publisher: Springer Cham

  • eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)

  • Copyright Information: Springer International Publishing Switzerland 2015

  • Hardcover ISBN: 978-3-319-11184-1Published: 19 November 2014

  • Softcover ISBN: 978-3-319-36437-7Published: 22 September 2016

  • eBook ISBN: 978-3-319-11185-8Published: 06 November 2014

  • Edition Number: 1

  • Number of Pages: X, 361

  • Number of Illustrations: 146 b/w illustrations, 59 illustrations in colour

  • Topics: Theoretical and Computational Chemistry, Spectroscopy/Spectrometry, Metallic Materials

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