AI 中文总结
本文在局域密度近似下扩展了基于总能的紧束缚方法，引入三参数以捕捉局域堆积效应，并通过归纳偏置提高可迁移性；在晶体硅上验证了其高可靠性与外推能力。
AI 中文摘要
先前提出的由总能导出的紧束缚方法已在局域密度近似（LDA）框架下得到扩展（TE-TB方法；J. Phys. Soc. Jpn. 87, 064802 (2018)）。与早期的双参数表述不同，本方法引入了三个参数。这些参数显式地捕捉了局域堆积效应，并提高了可迁移性。此外，基于物理考量，对定义紧束缚哈密顿量及相关能量泛函的泛函施加了若干边界条件（归纳偏置）。修订后的形式体系在晶体硅上进行了测试，以评估金刚石结构、单空位以及(001)表面的稳定性。这些基准测试证明了当前三参数TE-TB设计理念的高可迁移性和可靠性。
英文摘要
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.
CommentsAccepted for publication in Journal of the Physical Society of Japan (JPSJ) (Vol. 95, No. 10). Keywords: Tight-binding, Total Energy, Self-consistent Charge, Inductive Bias
