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Journal articles
Coordinates, modes and maps for the density functional
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.
Cited literature [13 references]
https://hal-cea.archives-ouvertes.fr/cea-02887677
Contributor : Bruno Savelli Connect in order to contact the contributor
Submitted on : Thursday, July 2, 2020 - 2:16:06 PM
Last modification on : Monday, December 13, 2021 - 9:16:06 AM
Long-term archiving on: : Thursday, September 24, 2020 - 4:40:41 AM
Contributor : Bruno Savelli Connect in order to contact the contributor
Submitted on : Thursday, July 2, 2020 - 2:16:06 PM
Last modification on : Monday, December 13, 2021 - 9:16:06 AM
Long-term archiving on: : Thursday, September 24, 2020 - 4:40:41 AM
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