Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation

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The derivation of the Casida equations in the framework of density functional theory utilizing response theory is presented. The presented method is termed first-order polarization propagator approximation. The electronic structure is given by a density functional representation. A detailed derivation of the method is provided along with the explicit expressions for the relevant integrals and matrix elements.

Original languageEnglish
Article numbere26891
JournalInternational Journal of Quantum Chemistry
Volume122
Issue number11
Number of pages16
ISSN0020-7608
DOIs
Publication statusPublished - 2022

Bibliographical note

Funding Information:
The authors acknowledge the Danish Council for Independent Research, DFF‐0136‐00081B, for financial support.

Publisher Copyright:
© 2022 Wiley Periodicals LLC.

    Research areas

  • first-order polarization propagater approximation, linear response theory, LR-TD-DFT, state transfer operators, transition vectors

ID: 300918582