**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

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

- Introduction
- Origin of the basis set
- Density-functional calculations
- Results of the calculations
- Conclusions
- Acknowledgement
- Bibliography
- About this document ...

Peter D. Haynes 2002-10-31