Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation
Research output: Contribution to journal › Journal article › Research › peer-review
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 language | English |
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Article number | e26891 |
Journal | International Journal of Quantum Chemistry |
Volume | 122 |
Issue number | 11 |
Number of pages | 16 |
ISSN | 0020-7608 |
DOIs | |
Publication status | Published - 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.
- first-order polarization propagater approximation, linear response theory, LR-TD-DFT, state transfer operators, transition vectors
Research areas
ID: 300918582