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Chapter New Insights and Horizons from the Linear Response Function in Conceptual DFT

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An overview is given of our recent work on the linear response function (LRF) χrr' and its congener, the softness kernel srr', the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant N and μ, respectively. In a first se...

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Bibliographic Details
Main Author: Stuyver, Thijs (auth)
Other Authors: De Proft, Frank (auth), Fias, Stijn (auth), Ayers, Paul (auth), Geerlings, P. (auth)
Format: Electronic Book Chapter
Language:English
Published: InTechOpen 2019
Subjects:
Chemistry
conceptual DFT, linear response function, nearsightedness of electronic matter, alchemical derivatives, molecular conductivity
Online Access:OAPEN Library: download the publication
OAPEN Library: description of the publication
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