ヤマモト　ススム   Susumu Yamamoto   山元　進    所属   コンピュータサイエンス学部 コンピュータサイエンス学科    職種   准教授
言語種別	英語
発行・発表の年月	2018/05
形態種別	学術論文
査読	査読あり
標題	Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory
執筆形態	共著
掲載誌名	Journal of the Physical Society of Japan
掲載区分	国外
出版社・発行元	the Physical Society of Japan
巻・号・頁	87(6),pp.064802
著者・共著者	Takeo Fujiwara, Shinya Nishino, Susumu Yamamoto, Takashi Suzuki, Minoru Ikeda, and Yasuaki Ohtani
概要	A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.
外部リンクURL	https://journals.jps.jp/doi/abs/10.7566/JPSJ.87.064802