Total-energy-assisted Tight-binding Method Based on Density Functional Theory - Design Principles toward Transferability and Extrapolation
Abstract
The previously proposed tight-binding 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 (inductive bias) are imposed on the functionals defining the tight-binding 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.
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BibTeX
@misc{fujiwara2026totalenergyassisted,
title = {{Total-energy-assisted Tight-binding Method Based on Density Functional Theory - Design Principles toward Transferability and Extrapolation}},
author = {Takeo Fujiwara and Yoshiro Nohara and Susumu Yamamoto},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.16649},
eprint = {2609.16649},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.16649},
}
RIS
TY - UNPB
TI - Total-energy-assisted Tight-binding Method Based on Density Functional Theory - Design Principles toward Transferability and Extrapolation
AU - Takeo Fujiwara
AU - Yoshiro Nohara
AU - Susumu Yamamoto
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2609.16649
UR - https://arxiv.org/abs/2609.16649
AB - The previously proposed tight-binding 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 (inductive bias) are imposed on the functionals defining the tight-binding 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.
ER -