Journal ArticleDOI
Linear-response theory within the density-functional formalism: Application to atomic polarizabilities
Malcolm J. Stott,Eugene Zaremba +1 more
TLDR
In this article, an integral equation determining the density induced by an external perturbation is derived and the independent-particle response function for an inhomogeneous system appearing in this equation is obtained in a form convenient for numerical calculations, applied to the calculation of dipole polarizabilities of spherically symmetric atoms and ions.Abstract:
The linear response of an arbitrary electronic system is considered within the framework of the density-functional theory. An integral equation determining the density induced by an external perturbation is derived. The independent-particle response function for an inhomogeneous system appearing in this equation is obtained in a form convenient for numerical calculations. The equation is applied to the calculation of dipole polarizabilities of spherically symmetric atoms and ions. Results for the rare-gas atoms obtained by means of the local-density approximation are in good agreement with experimental values, except for the case of He. Polarizabilities are also evaluated for the alkali-metal ions, the alkaline-earth and other closed-shell metallic atoms.read more
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Conceptual density functional theory.
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Journal ArticleDOI
Density functional theory: Its origins, rise to prominence, and future
TL;DR: Density functional theory has been spectacularly successful in physics, chemistry, and related fields, and it keeps finding new applications as mentioned in this paper. But it is difficult to apply density functional theory to the real world.