Funct. Mater. 2021; 28 (2): 327-335.
Simplified <$E pi>-electron Green's function coupled-cluster computations: Applications to conjugated nanomolecules
STC "Institute for Single Crystals", National Academy of Sciences of Ukraine, 60 Lenin Ave., 61001 Kharkiv, Ukraine
The inclusion of electron correlation into large-molecule calculations is particularly vital for practical aspects of the Green's function (GF) theory. In the present paper, simple computational schemes of GF are given within the π-electron coupled cluster (CC) theory. In particular, the conventional LCCD method is modified by introducing a renormalized particle-hole correlation interaction, that lead us to a new more reliable scheme LCCD2. In the latter, the correlation interaction matrix contains easily computable additional terms which are quadratic in particle-hole amplitudes. The proposed models are tested for small systems. Selected examples for sufficiently large conjugated networks of helicene, graphene, and nanotube types are investigated by LCCD2 with a stress on long-range effects describing interactions of far-distant π-electron sites.
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