Elucidating reaction mechanisms on quantum computers.

  title={Elucidating reaction mechanisms on quantum computers.},
  author={Markus Reiher and Nathan Wiebe and Krysta Marie Svore and Dave Wecker and Matthias Troyer},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  volume={114 29},
With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to… CONTINUE READING