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Spin-multiplet energies from time-dependent density functional theory

✍ Scribed by M. Petersilka; E. K. U. Gross

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 606 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:7<1393::aid-qua21>3.0.co;2-4

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✦ Synopsis

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 corrections to the Kohr-Sham single-particle transition energies are derived whose actual computation only requires the ordinary static Koh-Sham orbitals apd the corresponding eigenvalues. Numerical results are presented for spin-singlet and triplet energies.

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