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Erschienen in:
1994 | OriginalPaper | Buchkapitel
Nitty-Gritties
verfasst von : David J. Singh
Erschienen in: Planewaves, Pseudopotentials and the LAPW Method
Verlag: Springer US
Enthalten in: Professional Book Archive
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The efficiency of the LAPW basis derives from its use of carefully chosen representations of the wavefunctions in different regions. In particular, a spherical harmonics expansion on a radial mesh is used inside the spheres and a planewave expansion outside. With this choice, rapid variations of the wavefunctions inside the spheres pose no particular problems, and accordingly the method is well suited to all-electron calculations (i.e. no pseudopotential) as well as d- and f-electron materials. However, rapidly varying wavefunctions imply rapidly varying charge densities and potentials, and this requires that the representations of the charge density and potential be equally flexible.