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Title: The spin polarized linear response from density functional theory: Theory and application to atoms

Abstract

Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N{sub s}] and [N{sub α}, N{sub 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{sub α}, N{sub 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{sup ′}), 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{sub αβ}(r, r{sup ′}), χ{sub βα}(r, r{sup ′}), and χ{sub SS}(r, r{sup ′}) plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α{sub αα}, α{sub αβ}, α{sub βα}, and α{sub ββ} have been calculated.

Authors:
; ; ;  [1]
  1. General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels – VUB), Pleinlaan 2, 1050 Brussels (Belgium)
Publication Date:
OSTI Identifier:
22415340
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ARGON; DENSITY FUNCTIONAL METHOD; PERIODIC SYSTEM; PERIODICITY; POLARIZABILITY; RESPONSE FUNCTIONS; SPIN ORIENTATION

Citation Formats

Fias, Stijn, E-mail: sfias@vub.ac.be, Boisdenghien, Zino, De Proft, Frank, and Geerlings, Paul. The spin polarized linear response from density functional theory: Theory and application to atoms. United States: N. p., 2014. Web. doi:10.1063/1.4900513.
Fias, Stijn, E-mail: sfias@vub.ac.be, Boisdenghien, Zino, De Proft, Frank, & Geerlings, Paul. The spin polarized linear response from density functional theory: Theory and application to atoms. United States. doi:10.1063/1.4900513.
Fias, Stijn, E-mail: sfias@vub.ac.be, Boisdenghien, Zino, De Proft, Frank, and Geerlings, Paul. Fri . "The spin polarized linear response from density functional theory: Theory and application to atoms". United States. doi:10.1063/1.4900513.
@article{osti_22415340,
title = {The spin polarized linear response from density functional theory: Theory and application to atoms},
author = {Fias, Stijn, E-mail: sfias@vub.ac.be and Boisdenghien, Zino and De Proft, Frank and Geerlings, Paul},
abstractNote = {Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N{sub s}] and [N{sub α}, N{sub 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{sub α}, N{sub 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{sup ′}), 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{sub αβ}(r, r{sup ′}), χ{sub βα}(r, r{sup ′}), and χ{sub SS}(r, r{sup ′}) plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α{sub αα}, α{sub αβ}, α{sub βα}, and α{sub ββ} have been calculated.},
doi = {10.1063/1.4900513},
journal = {Journal of Chemical Physics},
number = 18,
volume = 141,
place = {United States},
year = {Fri Nov 14 00:00:00 EST 2014},
month = {Fri Nov 14 00:00:00 EST 2014}
}
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