qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansatze on a quantum processor

Abstract: Quantum simulation, one of the most promising applications of a quantum computer, is currently being explored intensely using the variational quantum eigensolver. The feasibility and performance of this algorithm depend critically on the form of the wavefunction ansatz. Recently in Nat. Commun. 10, 3007 (2019), an algorithm termed ADAPT-VQE was introduced to build system-adapted ans\"atze with substantially fewer variational parameters compared to other approaches. This algorithm relies heavily on a predefined operator pool with which it builds the ansatz. However, Nat. Commun. 10, 3007 (2019) did not provide a prescription for how to select the pool, how many operators it must contain, or whether the resulting ansatz will succeed in converging to the ground state. In addition, the pool used in that work leads to state preparation circuits that are too deep for a practical application on near-term devices. Here, we address all these key outstanding issues of the algorithm. We present a hardware-efficient variant of ADAPT-VQE that drastically reduces circuit depths using an operator pool that is guaranteed to contain the operators necessary to construct exact ans\"atze. Moreover, we show that the minimal pool size that achieves this scales linearly with the number of qubits. Through numerical simulations on $\text{H}_4$, LiH and $\text{H}_6$, we show that our algorithm ("qubit-ADAPT") reduces the circuit depth by an order of magnitude while maintaining the same accuracy as the original ADAPT-VQE. A central result of our approach is that the additional measurement overhead of qubit-ADAPT compared to fixed-ansatz variational algorithms scales only linearly with the number of qubits. Our work provides a crucial step forward in running algorithms on near-term quantum devices.