CALCULATION OF CU(001) AND ITS COMPUTATION EFFICIENCY

Using a streamlined computation scheme, an efficient calculation of th e electronic structure of Cu(001) is achieved. The method employs the tight-binding linear muffin-tin orbitals and takes advantage of a matr ix operation that greatly reduces the computation time. Coupled with a scaling self-consistent procedure, reasonable results including layer -resolved local density of states, dipole moment, and work function ar e obtained. The results also strongly suggest that one empty overlayer is enough for surface calculation and that at least six more layers b elow the intended surface layer are needed in order to have a converge nt local density of states.