Journal of the Physical Society of Japan· 2026Q2
Total-energy-assisted Tight-binding Method Based on Density Functional Theory — Design Principles Toward Transferability and Extrapolation
- 0citations
- Q2SCImago
- 2026year
Short summary
A revised three-parameter tight-binding (TB) method, derived from total energy calculations (TE-TB), improves transferability and captures local packing effects compared to earlier formulations.
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Key points
- Introduces a three-parameter TE-TB method, an advancement over the previous two-parameter version.
- The new parameters explicitly account for local packing effects, improving transferability.
- Physical boundary conditions are imposed on energy functionals for greater accuracy.
- Validated on crystalline silicon, showing reliable predictions for structure stability, monovacancy, and surface properties.
AI-generated from the title and abstract; the full text is not read.
Abstract
The previously proposed tight-binding (TB) method derived from the total energy has been extended within the local density approximation [TE-TB method; J. Phys. Soc. Jpn. 87, 064802 (2018) ]. Unlike the earlier two-parameter formulation, the present method introduces three parameters. These parameters explicitly capture local packing effects and improve transferability. Furthermore, based on physical considerations, several boundary conditions are imposed on the functionals defining the TB Hamiltonian and related energy functionals. The revised formalism is tested on crystalline silicon to assess the stability of the diamond structure, a monovacancy, and the (001) surface. These benchmark tests demonstrate the high transferability and reliability of the present three-parameter TE-TB design philosophy.
The authors' abstract, as published at the source. Journal of the Physical Society of Japan, 2026 · DOI ↗
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Field: Materials Chemistry
Materials ChemistryMaterials Science