In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used ab initio methods, which is critically limited by its nonunitary nature. The unitary modification as an ideal solution to the problem is, however, extremely inefficient in classical conventional computation. Here, we provide experimental evidence that indeed the unitary version of the coupled-cluster ansatz can be reliably performed in a physical quantum system, a trapped-ion system. We perform a simulation on the electronic structure of a molecular ion (
HeH+), where the ground-state energy surface curve is probed, the energies of the excited states are studied, and bond dissociation is simulated nonperturbatively. Our simulation takes advantages from quantum computation to overcome the intrinsic limitations in classical computation, and our experimental results indicate that the method is promising for preparing molecular ground states for quantum simulations.
Abstract We present efficient quantum circuits for fermionic excitation operators tailored for ion trap quantum computers exhibiting the Mølmer-Sørensen (MS) gate. Such operators commonly arise in the study of static and dynamic properties in electronic structure problems using Unitary Coupled Cluster theory or Trotterized time evolution. We detail how the global MS interaction naturally suits the non-local structure of fermionic excitation operators under the Jordan-Wigner mapping and simultaneously provides optimal parallelism in their circuit decompositions. Compared to previous schemes on ion traps, our approach reduces the number of MS gates by factors of 2-, and 4, for single-, and double excitations, respectively. These improvements promise significant speedups and error reductions, which we demonstrate by characterizing our circuits under a realistic pulse-level noise model of a linear ion trap quantum processor.
We propose an analog quantum simulator that uses ion traps to realize the many-body electron-electron Coulomb interaction of an electron gas. This proposal maps a system that is difficult to solve and control to an experimentally-feasible setup that can be realized with current technologies. Using a dilatation transform, we show that ion traps can efficiently simulate electronic Coulomb interactions. No complexity overhead is added if only the energy spectrum is desired, and only a simple unitary transform is needed on the initial state otherwise. The runtime of the simulation is found to be much shorter than the timescale of the corresponding electronic system, minimizing susceptibility of the proposed quantum simulator to external noise and decoherence. This proposal works in any number of dimensions, and could be used to simulate different topological phases of electrons in graphene-like structures, by using ions trapped in honeycomb lattices.