Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator.

In this work, a direct quantum implementation of the Doktorov formulas for calculating the vibronic spectrum of molecules under the harmonic approximation is presented. It is applied to the three-atom molecules H 2 O, SO 2 , ClO 2 , HS 2 , and ZnOH. The method solves the classically hard problem of estimating the Franck-Condon (FC) factors by using the Duschinsky matrices as the only input via the Doktorov quantum circuit. This has the advantage of avoiding basis changes, artificial squeezing parameters, and symmetry dependencies. In other words, it is a general method for three-atom molecules that can easily be generalized to bigger molecules. The results are compared with other quantum algorithms and classical anharmonic algorithms. Furthermore, the circuit requirements are studied in order to estimate its applicability on real superconducting quantum hardware.