{'fraction_non_alphanumeric': 0.02481121898597627, 'fraction_numerical': 0.005393743257820928, 'mean_word_length': 5.72463768115942, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

We study within the perturbative many-body GW (Green’s function G and the screened Coulomb interaction W) and Bethe-Salpeter approach the low lying singlet charge-transfer excitations in molecular donor-acceptor complexes associating benzene, naphthalene, and anthracene derivatives with the tetracyanoethylene acceptor. Our calculations demonstrate that such techniques can reproduce the experimental data with a mean average error of 0.1-0.15 eV for the present set of dimers, in excellent agreement with the best time-dependent density functional studies with optimized range-separated functionals. The present results pave the way to the study of photoinduced charge transfer processes in photovoltaic devices with a parameter-free ab initio approach showing equivalent accuracy for finite and extended systems.