Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

摘要

A novel tight-binding method is developed, based on the extended Huckel approximation and charge and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm lor determining parameters is established The set of determined parameters is applicable to a variety ol crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varing lattice constants. Since the set of paiameteis is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of laige-scale systems and longtime dynamical processes.