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.
| 元の言語 | English |
|---|---|
| ジャーナル | Chemical Record |
| DOI | |
| 出版物ステータス | Accepted/In press - 2018 1 1 |
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ASJC Scopus subject areas
- Chemistry(all)
- Biochemistry
- Chemical Engineering(all)
- Materials Chemistry
これを引用
Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery. / Chou, Chien Pin; Sakti, Aditya Wibawa; Nishimura, Yoshifumi; Nakai, Hiromi.
：: Chemical Record, 01.01.2018.研究成果: Article
}
TY - JOUR
T1 - Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery
AU - Chou, Chien Pin
AU - Sakti, Aditya Wibawa
AU - Nishimura, Yoshifumi
AU - Nakai, Hiromi
PY - 2018/1/1
Y1 - 2018/1/1
N2 - 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.
AB - 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.
KW - Density-functional tight-binding
KW - Divide-and-conquer
KW - Lithium-ion battery
KW - Molecular dynamics
KW - Parameterization
UR - http://www.scopus.com/inward/record.url?scp=85057067682&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85057067682&partnerID=8YFLogxK
U2 - 10.1002/tcr.201800141
DO - 10.1002/tcr.201800141
M3 - Article
AN - SCOPUS:85057067682
JO - Chemical record (New York, N.Y.)
JF - Chemical record (New York, N.Y.)
SN - 1527-8999
ER -