Luuk Coopmans

Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O$_2$ molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of measurements by finding commuting sets of Pauli operators. Using low overhead noise reduction techniques we calculate von Neumann entropies in excellent agreement with noiseless benchmarks, indicating that correlations and entanglement between molecular orbitals can be accurately estimated from a quantum computation. Our results show that the one-orbital entanglement vanishes unless opposite-spin open shell configurations are present in the wavefunction.

Quantum signal processing (QSP) is a powerful toolbox for the design of quantum algorithms and can lead to asymptotically optimal computational costs. Its realization on noisy quantum computers without fault tolerance, however, is challenging because it requires a deep quantum circuit in general. We propose a strategy to run an entire QSP protocol on noisy quantum hardware by carefully reducing overhead costs at each step. To illustrate the approach, we consider the application of Hamiltonian simulation for which QSP implements a polynomial approximation of the time evolution operator. We test the protocol by running the algorithm on the Quantinuum H1-1 trapped-ion quantum computer powered by Honeywell. In particular, we compute the time dependence of bipartite entanglement entropies for Ising spin chains and find good agreements with exact numerical simulations. To make the best use of the device, we determine optimal experimental parameters by using a simplified error model for the hardware and numerically studying the trade-off between Hamiltonian simulation time, polynomial degree, and total accuracy. Our results are the first step in the experimental realization of QSP-based quantum algorithms.