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• W4377011612 endingPage "3236" @default.
• W4377011612 startingPage "3223" @default.
• W4377011612 abstract "The linear response kernel also referred to as linear response function (LRF) in the framework of conceptual density functional theory has gained tremendous success in time-dependent density functional theory. Comparatively less attention has been devoted to the LRF from a chemical reactivity perspective in its time- or frequency-independent context, although it has recently been used to qualitatively describe electron delocalization, (anti-)aromaticity, inductive and mesomeric effects, etc. Despite these successes, which were obtained by approximating the LRF using the independent particle approximation deriving from a coupled-perturbed Kohn-Sham computation, the robustness of this LRF approach needs to be assessed. In this work, we compute the LRF at four levels of approximation (independent particle approximation, random phase approximation, Hartree-Fock approximation, and the (exact) DFT (density functional theory) expression) using functionals from the first four rungs of Jacob's ladder of exchange-correlation energy functionals. To scrutinize the impact of these approximations, new visualization strategies are discussed and systematized. The overall conclusion is that the independent particle approximation yields qualitatively correct results (ergo previous conceptual applications of the LRF are trustworthy), but for quantitative results, LRF expressions including coulomb and exchange(-correlation) terms should be included. With respect to functionals, density-gradient contributions to the exchange-correlation kernel are less than 10% and may be omitted safely where that is preferable computationally." @default.
• W4377011612 created "2023-05-19" @default.
• W4377011612 creator A5032670273 @default.
• W4377011612 creator A5039531593 @default.
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• W4377011612 creator A5079567785 @default.
• W4377011612 creator A5091971037 @default.
• W4377011612 creator A5091971038 @default.
• W4377011612 date "2023-05-18" @default.
• W4377011612 modified "2023-09-30" @default.
• W4377011612 title "Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules" @default.
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• W4377011612 doi "https://doi.org/10.1021/acs.jctc.3c00323" @default.
• W4377011612 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37199242" @default.
• W4377011612 hasPublicationYear "2023" @default.
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