Orbital Expansion Variational Quantum Eigensolver: Enabling Efficient Simulation of Molecules with Shallow Quantum Circuit

Abstract: In the noisy-intermediate-scale-quantum era, Variational Quantum Eigensolver (VQE) is a promising method to study ground state properties in quantum chemistry, materials science, and condensed physics. However, general quantum eigensolvers are lack of systematical improvability, and achieve rigorous convergence is generally hard in practice, especially in solving strong-correlated systems. Here, we propose an Orbital Expansion VQE~(OE-VQE) framework to construct an efficient convergence path. The path starts from a highly correlated compact active space and rapidly expands and converges to the ground state, enabling simulating ground states with much shallower quantum circuits. We benchmark the OE-VQE on a series of typical molecules including H${6}$-chain, H${10}$-ring and N$_2$, and the simulation results show that proposed convergence paths dramatically enhance the performance of general quantum eigensolvers.