Spin-multiplet energies from time-dependent density functional theory

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


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.

Original languageAmerican English
Pages (from-to)1393-1401
Number of pages9
JournalInternational Journal of Quantum Chemistry
Issue number7
StatePublished - 15 Dec 1996
Externally publishedYes


Dive into the research topics of 'Spin-multiplet energies from time-dependent density functional theory'. Together they form a unique fingerprint.

Cite this