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First-principles density-functional calculations using localized spherical-wave basis sets

C. K. Gan, P. D. Haynes, and M. C. Payne

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

We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this basis set are fully investigated on systems such as molecules and bulk crystalline silicon. We find that the results are in good agreement with those obtained using the extended plane-wave basis set. Since the spherical-wave basis set is accurate, easy to handle, relatively small, and can be systematically improved, we expect it to be of use in other applications.

PACS: 71.15.Ap,71.15.Dx,71.15.Mb

Peter D. Haynes 2002-10-31