Research Article

The Excited State and Charge Transfer of Two Nonfullerene Acceptors from First-Principles Many-Body Green’s Function Theory

Table 2

The lowest singlet energies (in eV) calculated by TDDFT employing various functionals and by the BSE-TDA and full-BSE.

TDDFTGW-BSEExp
CAM-B3LYPB3LYPPBEM06ωB97X-DBSE-TDAFull-BSE

BPT-IC2.351.932.022.022.432.081.881.38
BPT-IS2.321.851.941.962.412.071.871.42