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
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by the “Elements Strategy Initiative for Catalysts & Batteries (ESICB)” project supported by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan, and “Priority Issue 5 on Post-K computer” (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage, and use) project by MEXT.
Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okaza-ki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by the “Elements Strategy Initiative for Catalysts & Batteries (ESICB)” project supported by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan, and “Priority Issue 5 on Post-K computer” (Development of new fundamental technologies for high-efficiency energy creation, conversion/ storage, and use) project by MEXT.
Publisher Copyright:
© 2019 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2019/4
Y1 - 2019/4
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
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U2 - 10.1002/tcr.201800141
DO - 10.1002/tcr.201800141
M3 - Article
AN - SCOPUS:85057067682
SN - 1527-8999
VL - 19
SP - 746
EP - 757
JO - Chemical record (New York, N.Y.)
JF - Chemical record (New York, N.Y.)
IS - 4
ER -