Upper bounds to atomic electron densities in position and momentum spaces |
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Authors: | Elvira Romera Toshikatsu Koga Juan Carlos Angulo Jesus S. Dehesa |
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Affiliation: | (1) Departamento de Física Moderna and Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071 Granada, Spain |
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Abstract: | Modified functions r–(r) and p–(p) of the spherically averaged electron densities (r) in position space and (p) in momentum space are found to be convex (i.e., the second derivatives are nonnegative everywhere) for all the 103 ground-state atoms from hydrogen (atomic number Z=1) to lawrencium (Z=103), if the parameters are chosen to be 0.6 and 1.4. The convex property of r–(r) and p–(p) is used to derive upper bounds to the density functions (r) and (p) in terms of their radial moments rs and ps or frequency moments t and t. In most cases, the present bounds are shown to be more general and more accurate than those reported in the literature. |
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Keywords: | electron position and momentum densities local bounds convex densities analytic inequalities |
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