Abstract
A systematic theoretical study of the spectra of the electronic excited states of molecules is carried out by means of the first-principles Green's function methods based on the many-body perturbation theory. A merit of these methods is that all excitation spectra can be obtained accurately all at once together with the information on the corresponding quasiparticle wave functions. One-particle excitation spectra are obtained by the GW approximation, while the two-particle excitation spectra are obtained by starting from the GW approximation and solving the Bethe-Salpeter equation for the T-matrix. Here we present some of our recent results of CO and C2H2 molecules by using this state-of-the-art calculation. The results are in excellent agreement with experiments.
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