Physical Review B 66, 035119 (2002)

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, U.K.

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 "nonorthogonal generalized 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 localization properties of our functions in real space. The localization of all our functions greatly facilitates the future extension of our method to linear-scaling schemes or calculations of the electric polarization of crystalline insulators.

PACS numbers: 71.15.Ap, 31.15.Ew

Last updated: 29 August 2002
Peter Haynes