Journal article
Chien‐Pin Chou, A. W. Sakti, Y. Nishimura, H. Nakai
Chemical record, 2018
Chemical record, 2018
Semantic Scholar
DOI
PubMed
Cite
Cite
APA
Click to copy
Chou, C. P., Sakti, A. W., Nishimura, Y., & Nakai, H. (2018). Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery. Chemical Record.
Chicago/Turabian
Click to copy
Chou, Chien‐Pin, A. W. Sakti, Y. Nishimura, and H. Nakai. “Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery.” Chemical record (2018).
MLA
Click to copy
Chou, Chien‐Pin, et al. “Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery.” Chemical Record, 2018.
BibTeX Click to copy
@article{chien2018a,
title = {Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery.},
year = {2018},
journal = {Chemical record},
author = {Chou, Chien‐Pin and Sakti, A. W. and Nishimura, Y. and Nakai, H.}
}
Abstract
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.
