Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2694-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2694-1 | ||
| 245 | 0 | 0 | |a Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes |h [Elektronische Daten] |c [Shinya Nishino, Takeo Fujiwara, Naoki Watanabe, Susumu Yamamoto] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Extended Hückel approximation |2 nationallicence | |
| 690 | 7 | |a Charge self-consistent scheme |2 nationallicence | |
| 690 | 7 | |a Evaluation function |2 nationallicence | |
| 690 | 7 | |a Downhill simplex method |2 nationallicence | |
| 690 | 7 | |a Solid-state electrolytes |2 nationallicence | |
| 700 | 1 | |a Nishino |D Shinya |u Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan |4 aut | |
| 700 | 1 | |a Fujiwara |D Takeo |u Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan |4 aut | |
| 700 | 1 | |a Watanabe |D Naoki |u Mizuho Information, Research Institute, Inc., Kanda-Nishiki-Cho, Chiyoda-ku, 101-8443, Tokyo, Japan |4 aut | |
| 700 | 1 | |a Yamamoto |D Susumu |u School of Computer Science, Tokyo University of Technology, Katakura-machi, Hachioji, 192-0982, Tokyo, Japan |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-13 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2694-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2694-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Nishino |D Shinya |u Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fujiwara |D Takeo |u Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Watanabe |D Naoki |u Mizuho Information, Research Institute, Inc., Kanda-Nishiki-Cho, Chiyoda-ku, 101-8443, Tokyo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yamamoto |D Susumu |u School of Computer Science, Tokyo University of Technology, Katakura-machi, Hachioji, 192-0982, Tokyo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-13 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | ||