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Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

Yang, Yang ; Dominguez, Adriel ; Zhang, Du ; Lutsker, Vitalij ; Niehaus, Thomas A. ; Frauenheim, Thomas ; Yang, Weitao



Abstract

The particle-particle random phase approximation (pp-RPA) is a promising method for studying charge transfer (CT) excitations. Through a detailed analysis on two-electron deficient systems, we show that the pp-RPA is always able to recover the long-distance asymptotic -1/R trend for CT excitations as a result of the concerted effect between orbital energies and the pp-RPA kernel. We also provide ...

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