Elucidating reaction mechanisms on quantum computers

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 significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into…

• NS
  National Science Foundation

  Award: PHY-1066293.
• AC
  Aspen Center for Physics
• SN
  Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
• NC
  National Center of Competence in Research Quantum Science and Technology