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Coordinates, modes and maps for the density functional

B. G. Giraud·A. Weiguny·L. Wilets
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Abstract

Special bases of orthogonal polynomials are defined, that are suited to expansions of density and potential perturbations under strict particle number conservation. Particle-hole expansions of the density response to an arbitrary perturbation by an external field can be inverted to generate a mapping between density and potential. Information is obtained for derivatives of the Hohenberg-Kohn functional in density space. A truncation of such an information in subspaces spanned by a few modes is possible. Numerical examples illustrate these algorithms.

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B. G. Giraud, A. Weiguny, L. Wilets. 2005-06-08. Coordinates, modes and maps for the density functional. https://doi.org/10.1016/j.nuclphysa.2005.07.012

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