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Nonorthogonal generalized Wannier function pseudopotential plane-wave method

Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Oswaldo Diéguez and Mike C. Payne

Theory of Condensed Matter, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, UK

We present a reformulation of the plane-wave pseudopotential method for insulators. This new approach allows us to perform density-functional calculations by solving directly for `Non-orthogonal Generalised Wannier Functions' rather than extended Bloch states. We outline the theory on which our method is based and present test calculations on a variety of systems. Comparison of our results with a standard plane-wave code shows that they are equivalent. Apart from the usual advantages of the plane-wave approach such as the applicability to any lattice symmetry and the high accuracy, our method also benefits from the localisation properties of our functions in real-space. The localisation of all our functions greatly facilitates the future extension of our method to linear-scaling schemes or calculations of the electric polarisation of crystalline insulators.

PACS: 71.15.-m, 71.15.Ap, 31.15.-p, 31.15.Ew

Peter D. Haynes 2002-10-31