Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery
Chien-Pin Chou
Waseda Research Institute for Science and Engineering (WISE), Waseda University, Tokyo, 169-8555 Japan
Search for more papers by this authorAditya Wibawa Sakti
Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyotodaigaku-Katsura, Kyoto, 615-8520 Japan
Search for more papers by this authorYoshifumi Nishimura
Waseda Research Institute for Science and Engineering (WISE), Waseda University, Tokyo, 169-8555 Japan
Search for more papers by this authorCorresponding Author
Hiromi Nakai
Waseda Research Institute for Science and Engineering (WISE), Waseda University, Tokyo, 169-8555 Japan
Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyotodaigaku-Katsura, Kyoto, 615-8520 Japan
Department of Chemistry and Biochemistry, School of Advanced Science and Enigineering, Waseda University, Tokyo, 169-8555 Japan
Search for more papers by this authorChien-Pin Chou
Waseda Research Institute for Science and Engineering (WISE), Waseda University, Tokyo, 169-8555 Japan
Search for more papers by this authorAditya Wibawa Sakti
Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyotodaigaku-Katsura, Kyoto, 615-8520 Japan
Search for more papers by this authorYoshifumi Nishimura
Waseda Research Institute for Science and Engineering (WISE), Waseda University, Tokyo, 169-8555 Japan
Search for more papers by this authorCorresponding Author
Hiromi Nakai
Waseda Research Institute for Science and Engineering (WISE), Waseda University, Tokyo, 169-8555 Japan
Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyotodaigaku-Katsura, Kyoto, 615-8520 Japan
Department of Chemistry and Biochemistry, School of Advanced Science and Enigineering, Waseda University, Tokyo, 169-8555 Japan
Search for more papers by this authorAbstract
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.
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