2018/12/05 by Andrew Tranter, Peter J. Love, Florian Mintert +1 · 1 citation
Physics and Astronomy · #quant-ph
paper · pdf · doi:10.1021/acs.jctc.8b00450
published as J. Chem. Theory Comput., 2018, 14 (11), pp 5617-5630 · 46 pages, 11 figures
arxiv created 2018/12/05 · arxiv updated 2018/12/07
The ability to perform classically intractable electronic structure calculations is often cited as one of the principal applications of quantum computing. A great deal of theoretical algorithmic development has been performed in support of this goal. Most techniques require a scheme for mapping electronic states and operations to states of and operations upon qubits. The two most commonly used techniques for this are the Jordan-Wigner transformation and the Bravyi-Kitaev transformation. However, comparisons of these schemes have previously been limited to individual small molecules. In this paper we discuss resource implications for the use of the Bravyi-Kitaev mapping scheme, specifically with regard to the number of quantum gates required for simulation. We consider both small systems which may be simulatable on near-future quantum devices, and systems sufficiently large for classical simulation to be intractable. We use 86 molecular systems to demonstrate that the use of the Bravyi-Kitaev transformation is typically at least approximately as efficient as the canonical Jordan-Wigner transformation, and results in substantially reduced gate count estimates when performing limited circuit optimisations.