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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 and Yang, Weitao (2017) Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems. The Journal of Chemical Physics 146 (12), p. 124104.

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Other URL: http://doi.org/10.1063/1.4977928


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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Item type:Article
Date:2017
Institutions:Physics > Institute of Theroretical Physics
Identification Number:
ValueType
10.1063/1.4977928DOI
Keywords:DENSITY-FUNCTIONAL THEORY; TIGHT-BINDING METHOD; EXCITED-STATES; EXCHANGE; SIMULATIONS; MOLECULES; ENERGIES; INSIGHTS; HYDROGEN;
Dewey Decimal Classification:500 Science > 530 Physics
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:38588
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