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Correlation energies in the spin-density functional formalism

✍ Scribed by Hermann Stoll; Elisabeth Golka; Heinzwerner Preuß


Publisher
Springer
Year
1980
Tongue
English
Weight
728 KB
Volume
55
Category
Article
ISSN
1432-2234

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Starting from a formally exact density-functional representation of the frequencydependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive cor

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Nonlocal contributions to the correlation energy for diatomics are studied. We find a linear dependence on the number of electrons for small molecules when considering the Thomas-Fermi model. A linear dependence of a nonlocal contribution to correlation energy of diatomics on internuclear distance i