Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver

Understanding the capabilities of quantum computer devices and computing the required resources to solve realistic tasks remain critical challenges associated with achieving useful quantum computational advantage. We present a study aimed at reducing the quantum resource overhead in quantum chemistry simulations using the variational quantum eigensolver (VQE). Our approach achieves up to a two-orders-of magnitude reduction in the required number of two-qubit operations for variational problem-inspired ansatzes. We propose and analyze optimization strategies that combine various methods, including molecular point-group symmetries, compact excitation circuits, different types of excitation sets, and qubit tapering. To validate the compatibility and accuracy of these strategies, we first test them on small molecules such as LiH and BeH2, then apply the most efficient ones to restricted active-space simulations of methylamine. We complete our analysis by computing the resources required for full-valence, active-space simulations of methylamine (26 qubits) and formic acid (28 qubits) molecules. Our best-performing optimization strategy reduces the two-qubit gate count for methylamine from approximately 600,000 to about 12,000 and yields a similar order-of-magnitude improvement for formic acid. This resource analysis represents a valuable step towards the practical use of quantum computers and the development of better methods for optimizing computing resources.