Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery

Chien Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

研究成果: Article査読

3 被引用数 (Scopus)

抄録

The density-functional tight-binding (DFTB) method is one of the useful quantum chemical methods, which provides a good balance between accuracy and computational efficiency. In this account, we reviewed the basis of the DFTB method, the linear-scaling divide-and-conquer (DC) technique, as well as the parameterization process. We also provide some refinement, modifications, and extension of the existing parameters that can be applicable for lithium-ion battery systems. The diffusion constants of common electrolyte molecules and LiTFSA salt in solution have been estimated using DC-DFTB molecular dynamics simulation with our new parameters. The resulting diffusion constants have good agreement to the experimental diffusion constants.

本文言語English
ページ(範囲)746-757
ページ数12
ジャーナルChemical Record
19
4
DOI
出版ステータスPublished - 2019 4

ASJC Scopus subject areas

  • 化学 (全般)
  • 生化学
  • 化学工学(全般)
  • 材料化学

フィンガープリント

「Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル