Vibronic spectra of molecules – an experiment with a quantum computer simulator

Abstract

. In addition to the exciting fundamental questions of quantum computing and implementation possibilities of quantum computers, it is important to look for application areas of quantum computing, to point out practical cases which justify the need for this technology. Besides the well-known qubit-based quantum computers, there are also devices based on other foundations that can surpass the capabilities of classical computers. Among these, devices operating on the basis of boson sampling have a naturally occurring application: the approximate calculation of the vibrational spectrum of molecules. Two separate research groups, Huh et al. [14] and Wang et al. [22] created quantum simulators based on boson sampling, which were successfully used to calculate the transition probabilities between specific states of small molecules. Following the methodology found in these two articles, this paper presents how the calculations of transition probabilities can be performed on a classical computer using a quantum computer simulator which is based on Gaussian boson sampling.