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The DV-Xα Molecular Orbital Calculation Method and Recent Development

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The DV-Xα Molecular-Orbital Calculation Method

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Abstract

Development history of the DV-Xα cluster method, which is one of the first-principles molecular orbital calculation method, is introduced and the recent progress of the DV-Xα method is described. Especially the abilities of the total energy calculation of clusters and the many electron states calculation are superiorities than any other molecular orbital methods. We have described the summary of the theories and the applications such as the movement of the Li ions in the super-ionic conductors and the absorption and fluorescence spectra of the lanthanide ions in phosphate glasses. They are the unrivaled studies because of the difficulties of the calculation of the total energy of the heavy ions and the many electron interactions including the relativistic effects.

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Author information

Authors and Affiliations

  1. Department of Natural Sciences, Hyogo University of Teacher Education, 942-1 Shimokume, Kato-shi, Hyogo, 673-1494, Japan

    Yoshiyuki Kowada

  2. Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337, Japan

    Kazuyoshi Ogasawara

Authors
  1. Yoshiyuki Kowada
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  2. Kazuyoshi Ogasawara
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Corresponding author

Correspondence to Yoshiyuki Kowada .

Editor information

Editors and Affiliations

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

    Tomohiko Ishii

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

    Hisanobu Wakita

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

    Kazuyoshi Ogasawara

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

    Yang-Soo Kim

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Kowada, Y., Ogasawara, K. (2015). The DV-Xα Molecular Orbital Calculation Method and Recent Development. In: Ishii, T., Wakita, H., Ogasawara, K., Kim, YS. (eds) The DV-Xα Molecular-Orbital Calculation Method. Springer, Cham. https://doi.org/10.1007/978-3-319-11185-8_1

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