Toward Accurate Calculation of Excitation Energies on Quantum Computers with ΔADAPT-VQE: A Case Study of BODIPY Derivatives.

Quantum chemistry simulations offer a cost-effective way to computationally design BODIPY photosensitizers. However, accurate predictions of excitation energies pose a challenge for time-dependent density functional theory and equation-of-motion coupled-cluster singles and doubles methods. By contrast, reliable predictions can be achieved by multireference quantum chemistry methods; unfortunately, their computational cost increases exponentially with the number of electrons.