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- W2893185172 abstract "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." @default.
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- W2893185172 date "2019-01-08" @default.
- W2893185172 modified "2023-10-15" @default.
- W2893185172 title "The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations" @default.
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- W2893185172 doi "https://doi.org/10.1063/1.5063376" @default.
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