Damian Steiger

Abstract The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change computational chemistry and materials science, areas in which strong electron correlations present severe hurdles for traditional electronic structure methods. Here, we present a state-of-the-art analysis of accurate energy measurements on a quantum computer for computational catalysis, using improved quantum algorithms with more than an order of magnitude improvement over the best previous algorithms. As a prototypical example of local catalytic chemical reactivity we consider the case of a ruthenium catalyst that can bind, activate, and transform carbon dioxide to the high-value chemical methanol. We aim at accurate resource estimates for the quantum computing steps required for assessing the electronic energy of key intermediates and transition states of its catalytic cycle. In particular, we present new quantum algorithms for double-factorized representations of the four-index integrals that can significantly reduce the computational cost over previous algorithms, and we discuss the challenges of increasing active space sizes to accurately deal with dynamical correlations. We address the requirements for future quantum hardware in order to make a universal quantum computer a successful and reliable tool for quantum computing enhanced computational materials science and chemistry, and identify open questions for further research.

We reverse-engineer, test and analyse hardware and firmware of the commercial quantum-optical random number generator Quantis from ID Quantique. We show that > 99% of its output data originates in physically random processes: random timing of photon absorption in a semiconductor material, and random growth of avalanche owing to impact ionisation. We have also found minor non-random contributions from imperfections in detector electronics and an internal processing algorithm. Our work shows that the design quality of a commercial quantum-optical randomness source can be verified without cooperation of the manufacturer and without access to the engineering documentation.