Takeo Fujiwara

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

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 captur...