Conceptual density functional theory response functions

Computational and experimental studies of pericyclic and pseudopericyclic reactions that show sequential transition structures on the potential energy surfaces have been reviewed. The reformulation of the Woodward-Hoffmann rules for sigmatropic reactions in a conceptual density functional theory (DFT) context has been reported. Considering reaction coordinates and intrinsic reaction coordinates, the allowed mode of the sigmatropic rearrangement corresponds to the largest value of the initial hardness response. ... 

Keywords Density response function Polarization propagator Density response kernel Generalized polarizability Polarizability Conceptual density functional theory Random phase approximation... 

In the last three decades, density functional theory (DFT) has been extensively used to generate what may be considered as a general approach to the description of chemical reactivity [1-5]. The concepts that emerge from this theory are response functions expressed basically in terms of derivatives of the total energy and of the electronic density with respect to the number of electrons and to the external potential. As such, they correspond to conceptually simple, but at the same time, chemically meaningful quantities. 

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