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Spin-multiplet energies from time-dependent density functional theory (1996)

Petersilka, M. ; Gross, E. K. U.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 60 (1996), S. 1393-1401

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Starting from a formally exact density-functional representation of the frequency-dependent 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 Kohn-Sham single-particle transition energies are derived whose actual computation only requires the ordinary static Kohn-Sham orbitals and the corresponding eigenvalues. Numerical results are presented for spin-singlet and triplet energies. © 1996 John Wiley & Sons, Inc.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

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