The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 08, 2019
- Source ID
- 10.1063/1.5063376
Entities
People
- Cyrus Umrigar
- Garnet Chan
- Junhao Li
- Nikesh S. Dattani
- Zhendong Li
Organizations
- Air Force Office of Scientific Research
- California Institute of Technology
- Cornell University
- National Research Council Canada
- National Science Foundation
- University of Oxford