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Frequency dependent hyperpolarizabilities of atoms; calculations using density-functional theory

Arup Banerjee·Manoj K. Harbola
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Abstract

Using the orbitals generated by the van Leeuwen-Baerends potential, we calculate frequency dependent response properties of noble gas atoms of He, Ne and Ar and alkaline earth atoms Be and Mg, with particlar emphasis on their nonlinear polarizabilities. For this we employ time-dependent Kohn-Sham formalism with adiabatic local-density aproximation (ALDA) for exchange and correlation. We show that results thus obtained for frequency dependent polarizabilities of the inert gas atoms are highly acurate. On the other hand, polarizabilities of the alkaline earths are not given with the same accuracy. In light of this, we make an assessment of ALDA for obtaining linear and nonlinear response properties by employing time-dependent density-functional theory.

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Arup Banerjee, Manoj K. Harbola. 2000-08-18. Frequency dependent hyperpolarizabilities of atoms; calculations using density-functional theory. https://arxiv.org/abs/physics/0008139

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