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- W4223941527 abstract "This work presents, within a pedagogical perspective, the fundamental aspects of the so-called spin-polarized conceptual density functional theory (SP-CDFT) framework, i.e. the non-relativistic limit of spin DFT. This formalism allows us to properly deal with both charge transfer and spin-polarization processes within the perspective of the so-called perturbative approach to chemical reactivity . Reactivity becomes represented in response functions relating the state functions to perturbations in the essential critical variables. It is recalled that both electronic- and nuclei-related responses can be considered at arbitrary orders of perturbation based on any suitable representation, e.g. [ N , N S ] and [ N α , N β ] . References to studies of recent application concerning global, local, and non-local SP-CDFT descriptors illustrate the broad impact of such approaches in chemical sciences." @default.
- W4223941527 created "2022-04-19" @default.
- W4223941527 creator A5003203795 @default.
- W4223941527 date "2022-04-15" @default.
- W4223941527 modified "2023-10-16" @default.
- W4223941527 title "Spin‐Polarized<scp>CDFT</scp>" @default.
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