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Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes

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Abstract

A determination procedure of transferable tight-binding parameters of extended Hückel approximation with charge self-consistency is explained, which is applicable to both molecules and crystalline solids. The parameters are adjusted by optimizing evaluation functions, compared with reference results of energy levels or band structure calculated by, for example, the density functional theory. By introducing the evaluation function, the automatic optimization of the parameters for small molecules and clusters is achieved, which makes it easy to determine an accurate parameter set and a wide application of the TB scheme. A practical procedure of parameter optimization is demonstrated for solid-state electrolytes of Li4GeS4 and Li3PS4.

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Acknowledgments

The present work is partly supported by the Toyota Motor Corporation, and A-step project supported by JST. The numerical calculation was carried out partly at the Research Center for Computational Science, Okazaki, Japan, and the supercomputer centers at the ISSP, The University of Tokyo. 3D images of structure and MO were produced using VESTA [30] and VMD [31].

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Authors and Affiliations

  1. Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, Tokyo, 113-0033, Japan

    Shinya Nishino & Takeo Fujiwara

  2. No.2 Development Department, Information and Science Solution Division, HULINKS Inc., 5-14 Nihonbashi Hakozaki-cho, Chuo-ku, Tokyo, 103-0015, Japan

    Shinya Nishino

  3. Mizuho Information, Research Institute, Inc., Kanda-Nishiki-Cho, Chiyoda-ku, Tokyo, 101-8443, Japan

    Naoki Watanabe

  4. School of Computer Science, Tokyo University of Technology, Katakura-machi, Hachioji, Tokyo, 192-0982, Japan

    Susumu Yamamoto

Authors
  1. Shinya Nishino
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  2. Takeo Fujiwara
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  3. Naoki Watanabe
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  4. Susumu Yamamoto
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Correspondence to Shinya Nishino.

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Nishino, S., Fujiwara, T., Watanabe, N. et al. Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes. J Mol Model 21, 169 (2015). https://doi.org/10.1007/s00894-015-2694-1

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  • DOI: https://doi.org/10.1007/s00894-015-2694-1

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