Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

Details Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

2011-09-05

arxiv.org/abs/1109.0824v1

Physics

Condensed Matter

Materials Science

Scientific paper

We study within the perturbative many-body $GW$ and Bethe-Salpeter approach the low lying singlet charge-transfer excitations in molecular donor-acceptor complexes associating benzene, naphtalene and anthracene derivatives with the tetracyanoethylene acceptor. Our calculations demonstrate that such techniques can reproduce the experimental data with a mean average error of 0.1-0.15 eV for the present set of dimers, in excellent agreement with the best time-dependent density functional studies with optimized range-separated functionals. The present results pave the way to the study of photoinduced charge transfer processes in photovoltaic devices with a parameter-free \textit{ab initio} approach showing equivalent accuracy for finite and extended systems.

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