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The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations.

Zhendong LiJunhao LiNikesh S DattaniC J UmrigarGarnet Kin-Lic Chan
Published in: The Journal of chemical physics (2019)
We report that a recent active space model of the nitrogenase FeMo cofactor, proposed in the context of simulations on quantum computers, is not representative of the electronic structure of the FeMo cofactor ground-state. A more representative model does not affect much certain resource estimates for a quantum computer such as the cost of a Trotter step, while strongly affecting others such as the cost of adiabatic state preparation. Thus, conclusions should not be drawn from the complexity of quantum or classical simulations of the electronic structure of this system in this active space. We provide a different model active space for the FeMo cofactor that contains the basic open-shell qualitative character, which may be useful as a benchmark system for making resource estimates for classical and quantum computers.
Keyphrases
  • molecular dynamics
  • monte carlo
  • energy transfer
  • cross sectional
  • minimally invasive
  • systematic review
  • mass spectrometry
  • machine learning
  • quantum dots