Raffaele Santagati

We present the first hardware implementation of electrostatic interaction energies using a trapped-ion quantum computer. As test system for our computation, we focus on the reduction of $\mathrm{NO}$ to $\mathrm{N}_2\mathrm{O}$ catalyzed by a nitric oxide reductase (NOR). The quantum computer is used to generate an approximate ground state within the NOR active space. To efficiently measure the necessary one-particle density matrices, we incorporate fermionic basis rotations into the quantum circuit without extending the circuit length, laying the groundwork for further efficient measurement routines using factorizations. Measurements in the computational basis are then used as inputs for computing the electrostatic interaction energies on a classical computer. Our experimental results strongly agree with classical noise-less simulations of the same circuits, finding electrostatic interaction energies within chemical accuracy despite hardware noise. This work shows that algorithms tailored to specific observables of interest, such as interaction energies, may require significantly fewer quantum resources than individual ground state energies would in the straightforward supermolecular approach.

The future development of quantum technologies relies on creating and manipulating quantum systems of increasing complexity, with key applications in computation, simulation and sensing. This poses severe challenges in the efficient control, calibration and validation of quantum states and their dynamics. Although the full simulation of large-scale quantum systems may only be possible on a quantum computer, classical characterization and optimization methods still play an important role. Here, we review different approaches that use classical post-processing techniques, possibly combined with adaptive optimization, to learn quantum systems, their correlation properties, dynamics and interaction with the environment. We discuss theoretical proposals and successful implementations across different multiple-qubit architectures such as spin qubits, trapped ions, photonic and atomic systems, and superconducting circuits. This Review provides a brief background of key concepts recurring across many of these approaches with special emphasis on the Bayesian formalism and neural networks.