Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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.
Originalsprog | Engelsk |
---|---|
Artikelnummer | e26891 |
Tidsskrift | International Journal of Quantum Chemistry |
Vol/bind | 122 |
Udgave nummer | 11 |
Antal sider | 16 |
ISSN | 0020-7608 |
DOI | |
Status | Udgivet - 2022 |
Bibliografisk note
Publisher Copyright:
© 2022 Wiley Periodicals LLC.
ID: 300918582