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- W1987672029 abstract "We consider a localised spherical-wave basis set suitable for O(N) total-energy pseudopotential calculations. The basis set is conveniently truncated using a single parameter, the kinetic energy cutoff used with the plane-wave basis. We present analytic results for the overlap integrals between any two basis functions centred on different sites, as well as for the kinetic energy matrix-elements which can therefore be evaluated accurately in real-space. A method for analytically performing the projection of the basis states onto angular-momentum states required for the use of nonlocal pseudopotentials is also presented." @default.
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- W1987672029 date "1997-05-01" @default.
- W1987672029 modified "2023-09-27" @default.
- W1987672029 title "Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations" @default.
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- W1987672029 doi "https://doi.org/10.1016/s0010-4655(97)00028-3" @default.
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