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Postponing the Orthogonality Catastrophe: Efficient State Preparation for Electronic Structure Simulations on Quantum Devices

Norman Tubman
Carlos Mejuto Zaera
Jeffrey Epstein
Diptarka Hait
Daniel Levine
William Huggins
Zhang Jiang
Martin Head-Gordon
K. Birgitta Whaley
arXiv:1809.05523 (2018)


Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue in several systems of interest, including organic molecules, transition metal complexes, the uniform electron gas, Hubbard models, and quantum impurity models arising from embedding formalisms such as dynamical mean-field theory. Our approach uses a state-of-the-art classical technique for high-fidelity ground state approximation. We find that easy-to-prepare single Slater determinants such as the Hartree-Fock state often have surprisingly robust support on the ground state for many applications of interest. For the most difficult systems, single-determinant reference states may be insufficient, but low-complexity reference states may suffice. For this we introduce a method for preparation of multi-determinant states on quantum computers.