https://www.selleckchem.com/pr....oducts/pkm2-inhibito
By employing the Bethe-Salpeter formalism coupled with a nonequilibrium embedding scheme, we demonstrate that the paradigmatic case of S1 band separation between cis and trans in azobenzene derivatives can be computed with excellent accuracy compared to experimental optical spectra. Besides embedding, we show that the choice of the Kohn-Sham exchange correlation functional for DFT is critical, despite the iterative convergence of GW quasiparticle energies. We address this by adopting an orbital-tuning approach via the
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