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

Research output: Contribution to journalArticle

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.

Original languageEnglish
JournalChemical Record
DOIs
Publication statusAccepted/In press - 2018 Jan 1

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Ions
Research
Molecular Dynamics Simulation
Parameterization
Computational efficiency
Lithium
Electrolytes
Molecular dynamics
Salts
Molecules
Computer simulation
Lithium-ion batteries

Keywords

  • Density-functional tight-binding
  • Divide-and-conquer
  • Lithium-ion battery
  • Molecular dynamics
  • Parameterization

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

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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.",
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AU - Nakai, Hiromi

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