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.

OriginalsprogEngelsk
Artikelnummere26891
TidsskriftInternational Journal of Quantum Chemistry
Vol/bind122
Udgave nummer11
Antal sider16
ISSN0020-7608
DOI
StatusUdgivet - 2022

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