Self-consistent time-dependent Hartree-Fock scheme

Poul Jørgensen, Jens Oddershede, Mark A Ratner

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Abstract

We have derived a self-consistent time-dependent Hartree-Fock scheme based on a Green's function approach. The contour integral is performed analytically, which makes the computational effort per iteration comparable with a normal time-dependent Hartree-Fock calculation. The excitation energies are found as poles for the polarization propagator in the energy representation. The corresponding residues determine the transition moments. Comparison is made with other similar random-phase approximations. We have applied our scheme to the π-electron systems of trans-butadiene, pyridine, and benzene. The triplet spectra of those molecules especially are considerably improved over normal time-dependent Hartree-Fock results.

Original languageEnglish
Pages (from-to)710-718
Number of pages9
JournalJournal of Chemical Physics
Volume61
Issue number2
Publication statusPublished - 1974

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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