Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations

Vladimir Chernyak, Michael F. Schulz, Shaul Mukamel, Sergei Tretiak, Eugene V. Tsiper

Research output: Contribution to journalArticlepeer-review

81 Citations (Scopus)

Abstract

The oblique Lanczos and iterative density matrix spectral moments algorithm (IDSMA) were explored for the non-Hermitian eigenvalue problem that appears in the time-dependent Hartree-Fock (TDHF) and time-dependent density-functional theory (TDDFT) computations of electronic response functions. An attempt was made to compare the resonant and static response in conjugated molecules. Finally, the obtained data was analyzed.

Original languageEnglish
Pages (from-to)36-43
Number of pages8
JournalJournal of Chemical Physics
Volume113
Issue number1
DOIs
Publication statusPublished - 1 Jul 2000
Externally publishedYes

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