Journal article
Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules
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, …
Authors
Wang B; Geerlings P; Van Alsenoy C; Heider-Zadeh F; Ayers PW; De Proft F
Journal
Journal of Chemical Theory and Computation, Vol. 19, No. 11, pp. 3223–3236
Publisher
American Chemical Society (ACS)
Publication Date
June 13, 2023
DOI
10.1021/acs.jctc.3c00323
ISSN
1549-9618