Optimization of local orbitals for electronic structure calculations

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Abstract
Optimum local orbitals for hybridized tight-binding bands are obtained for use in electronic structure calculations of bands such as the d-bands of transition metals. The hybridization is explicitly minimized. The only input is the potential from which the orbitals and optimum hamiltonian matrix elements are obtained directly. Like Anderson's chemical pseudopotential, the overlap of wavefunctions is rigorously included, but a Hiickel form of the secular equation is still obtained. The method should be useful for treating aspherical potentials such as at surfaces with adsorbates. To demonstrate its effectiveness the method is used to calculate the bulk d-band densities of states for copper and iron.