Elucidating reaction mechanisms on quantum computers
Significance Our work addresses the question of compelling killer applications for quantum computers. Although quantum chemistry is a strong candidate, the lack of details of how quantum computers can be used for specific applications makes it difficult to assess whether they will be able to deliver on the promises. Here, we show how quantum computers can be used to elucidate the reaction mechanism for biological nitrogen fixation in nitrogenase, by augmenting classical calculation of reaction mechanisms with reliable estimates for relative and activation energies that are beyond the reach of traditional methods. We also show that, taking into account overheads of quantum error correction and gate synthesis, a modular architecture for parallel quantum computers can perform such calculations with components of reasonable complexity.