Curvilinear coordinates for full-core atoms

Details Curvilinear coordinates for full-core atoms Curvilinear coordinates for full-core atoms

1998-01-10

arxiv.org/abs/cond-mat/9801087v2

Proc of the VII Italian-Swiss Workshop (Cagliari 1997), Fiorentini and Meloni Eds

Physics

Condensed Matter

Materials Science

14 pages, 8 Postscript figures; acknowledgements and two refs. added

Scientific paper

Curvilinear coordinates, first introduced by F. Gygi for valence-only electronic systems within the local-density functional theory, can be used to describe both core and valence electrons in electronic-structure calculations. A simple and quite general coordinate transformation results in a large, yet affordable plane-wave energy cutoff for full-core systems (e.g., about 120 Ryd for carbon or silicon) within the local-density functional theory, and in a reduced correlation time for full-core variational Monte Carlo calculations. Numerical tests for isolated Li, C, and Si atoms are presented.

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