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Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes.

Shinya Nishino1, Takeo Fujiwara, Naoki Watanabe

  • 1Center for Research and Development of Higher Education, The University of Tokyo, Bunkyo-ku, Tokyo, 113-0033, Japan, s_nishino@hulinks.co.jp.

Journal of Molecular Modeling
|June 11, 2015
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Summary
This summary is machine-generated.

This study introduces a method for determining transferable tight-binding parameters for molecules and solids. The approach uses charge self-consistency and optimizes parameters against density functional theory results for accuracy.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Solid-State Physics

Background:

  • Tight-binding (TB) methods offer a computationally efficient approach for electronic structure calculations.
  • Accurate TB parameters are crucial for reliable predictions but are often system-specific.
  • Extended Hückel approximation requires transferable parameters for broad applicability.

Purpose of the Study:

  • To develop a general procedure for determining transferable tight-binding parameters.
  • To enable charge self-consistent calculations for both molecules and crystalline solids.
  • To automate the optimization of TB parameters using reference electronic structure data.

Main Methods:

  • Developed a charge self-consistent extended Hückel approximation.
  • Introduced an optimization procedure for TB parameters using evaluation functions.
  • Validated the method by comparing with density functional theory (DFT) calculations of energy levels and band structures.
  • Applied the parameter optimization to solid-state electrolytes Li4GeS4 and Li3PS4.

Main Results:

  • Successfully established a procedure for determining transferable TB parameters applicable to molecules and solids.
  • Demonstrated automatic optimization of parameters for small molecules and clusters.
  • Achieved accurate parameter sets facilitating wider application of the TB scheme.
  • Provided a practical demonstration of parameter optimization for Li4GeS4 and Li3PS4.

Conclusions:

  • The developed method enables accurate and efficient determination of transferable TB parameters.
  • The charge self-consistent approach enhances the reliability of TB calculations for various systems.
  • This work facilitates the application of TB methods in materials science and condensed matter physics.