Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 1, Pages 190-195Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00791
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Funding
- Zapata Computing, Inc.
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Mitacs Globalink Program
- NSERC
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To obtain estimates of electronic energies, the Variational Quantum Eigensolver (VQE) technique performs separate measurements for multiple parts of the system Hamiltonian. Current quantum hardware is restricted to projective single-qubit measurements, and, thus, only parts of the Hamiltonian that form mutually qubit-wise commuting groups can be measured simultaneously. The number of such groups in the electronic structure Hamiltonians grows as N-4, where N is the number of qubits, thereby putting serious restrictions on the size of the systems that can be studied. Using a partitioning of the system Hamiltonian as a linear combination of unitary operators, we found a circuit formulation of the VQE algorithm that allows one to measure a group of fully anticommuting terms of the Hamiltonian in a single series of single-qubit measurements. Numerical comparison of the unitary partitioning to previously used grouping of Hamiltonian terms based on their qubit-wise commutativity is consistent with an N-fold reduction in the number of measurable groups.
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