Michael Streif

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 binary paint shop problem (BPSP) is an APX-hard optimization problem of the automotive industry. In this work, we show how to use the Quantum Approximate Optimization Algorithm (QAOA) to find solutions of the BPSP and demonstrate that QAOA with constant depth is able to beat classical heuristics on average in the infinite size limit $n\rightarrow\infty$. For the BPSP, it is known that no classical algorithm can exist which approximates the problem in polynomial runtime. We introduce a BPSP instance which is hard to solve with QAOA, and numerically investigate its performance and discuss QAOA's ability to generate approximate solutions. We complete our studies by running first experiments of small-sized instances on a trapped-ion quantum computer through AWS Braket.