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

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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Bibliographische Detailangaben
1. Verfasser:	Stuyver, Thijs (auth)
Weitere Verfasser:	De Proft, Frank (auth), Fias, Stijn (auth), Ayers, Paul (auth), Geerlings, P. (auth)
Format:	Elektronisch Buchkapitel
Sprache:	Englisch
Veröffentlicht:	InTechOpen 2019
Schlagworte:	Chemistry conceptual DFT, linear response function, nearsightedness of electronic matter, alchemical derivatives, molecular conductivity
Online-Zugang:	DOAB: download the publication DOAB: description of the publication
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Chapter New Insights and Horizons from the Linear Response Function in Conceptual DFT

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