New, real-space, multiple-scattering-theory method for the determination of electronic structure

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Abstract
We introduce a new method for the exact and unified treatment of the Schrödinger equation and the calculation of the electronic density of states of materials with reduced symmetry (e.g., surfaces and interfaces) many of which are outside the reach of methods based on Bloch’s theorem. This method is based on a self-consistent equation determining the t matrices of those parts of a system characterized by semi-infinite periodicity, without recourse to reciprocal space. The method is illustrated through a calculation of the density of states for bulk Cu and for a (100)/(111) planar Cu interface.

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