Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
112 (2000), S. 7339-7344
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
Electron correlation corrections to the excitation energy of the lowest-lying singlet exciton state of polyethylene are evaluated with the aid of the quasiparticle energies obtained from second-order many-body perturbation theory and from the second-order inverse Dyson equation. A simple approximation is proposed to avoid the evaluation of the quasiparticle energies for high- and low-lying energy bands, which is particularly problematic in extended-system calculations. The inclusion of both the electron correlation effects and diffuse basis functions is important for the proper description of the exciton state. The electron correlation corrections calculated by this method appear to be too large, probably due to the neglect of the screening effects of the quasiparticle interactions. © 2000 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.481372
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