Analysis demonstrates improved optical absorption spectra in small silver clusters using the Bethe-Salpeter equation, suggesting key energy adjustments.
We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential including the 4sp shells in the valence. Non-self-consistent G0W0 calculations relying on input Kohn-Sham eigenstates generated with semilocal functionals lead to very poor BSE absorption spectra, confirming a previous observation. However, eigenvalue or quasiparticle self-consistent GW calculations dramatically improves the agreement with experiments and TD-DFT spectra obtained with range-separated hybrid functionals. The importance of the position of the 4d occupied band is emphasized.
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Blase et al. (2025) studied this question.
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