Application of density-functional perturbation theory to calculate nonlinear polarizabilities of helium-like systems |
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Authors: | Arup Banerjee Manoj K Harbola |
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Institution: | (1) Laser Programme, Centre for Advanced Technology, 452 013 Indore, India |
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Abstract: | Density-based perturbation theory within the Hohenberg-Kohn (HK) formalism of density functional theory (DFT), developed recently
by us, is employed to calculate hyperpolarizabilities of helium-like ions from their ground-state densities obtained from
their respective Hylleraas wavefunctions. The only approximation made is that of the local density (LDA) for exchange and
correlation. Use of densities — instead of wavefunctions — in density-based perturbation theory together with simple approximate
energy functionals makes our calculations much simpler than those based on wavefunctions. They lead, however, to accurate
results. |
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Keywords: | Static polarizabilities perturbation theory density functional theory |
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