caa a22 4500 605511616 CHVBK 20210128100651.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2694-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2694-1 Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes [Elektronische Daten] [Shinya Nishino, Takeo Fujiwara, Naoki Watanabe, Susumu Yamamoto] 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. Springer-Verlag Berlin Heidelberg, 2015 Extended Hückel approximation nationallicence Charge self-consistent scheme nationallicence Evaluation function nationallicence Downhill simplex method nationallicence Solid-state electrolytes nationallicence Nishino Shinya Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan aut Fujiwara Takeo Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan aut Watanabe Naoki Mizuho Information, Research Institute, Inc., Kanda-Nishiki-Cho, Chiyoda-ku, 101-8443, Tokyo, Japan aut Yamamoto Susumu School of Computer Science, Tokyo University of Technology, Katakura-machi, Hachioji, 192-0982, Tokyo, Japan aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-13 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2694-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2694-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Nishino Shinya Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan aut NATIONALLICENCE 700 1- Fujiwara Takeo Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, 113-0033, Tokyo, Japan aut NATIONALLICENCE 700 1- Watanabe Naoki Mizuho Information, Research Institute, Inc., Kanda-Nishiki-Cho, Chiyoda-ku, 101-8443, Tokyo, Japan aut NATIONALLICENCE 700 1- Yamamoto Susumu School of Computer Science, Tokyo University of Technology, Katakura-machi, Hachioji, 192-0982, Tokyo, Japan aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-13 1610-2940 21:7<1 2015 21 894