The spin polarized linear response from density functional theory: theory and application to atoms.
Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N(s)] and [N(α), N(β)] representations. The mathematical relations between the spin polarized linear response functions in both representations are examined and an analytical expression for the spin polarized linear response functions in the [N(α), N(β)] representation is derived. The spin polarized linear response functions were calculated for all atoms up to and including argon. To simplify the plotting of our results, we integrated χ(r, r') to a quantity χ(r, r'), circumventing the θ and ϕ dependence. This allows us to plot and to investigate the periodicity throughout the first three rows in the periodic table within the two different representations. For the first time, χ(αβ)(r, r'), χ(βα)(r, r'), and χ(SS)(r, r') plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α(αα), α(αβ), α(βα), and α(ββ) have been calculated.
General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels - VUB), Pleinlaan 2, 1050 Brussels, Belgium.
Stijn
S
Fias
General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels - VUB), Pleinlaan 2, 1050 Brussels, Belgium.
Zino
Z
Boisdenghien
General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels - VUB), Pleinlaan 2, 1050 Brussels, Belgium.
Frank
F
De Proft
General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels - VUB), Pleinlaan 2, 1050 Brussels, Belgium.
Paul
P
Geerlings