Total-energy-assisted Tight-binding Method Based on Density Functional Theory — Design Principles Toward Transferability and Extrapolation

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.