The DV-Xα Molecular-Orbital Calculation Method

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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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.

• DFT
• DV-X a method
• DV-X alpha method
• DV-X alpha methods Material Science
• DV-X alpha methods Spectroscopy
• Hartree-Fock-Slater Method for Materials Science
• Hartree-Fock-Slater method
• Inner-shell spectroscopy
• Molecular Orbital Calculations
• Quantum mechanics DV-X alpha methods

• 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

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

Policies and ethics