Orbital expansion variational quantum eigensolver

Yusen Wu

Abstract:

Variational quantum eigensolver (VQE) has emerged as a promising method for investigating
ground state properties in quantum chemistry, materials science, and condensed matter physics.
However, the conventional VQE method generally lacks systematic improvement and convergence
guarantees, particularly when dealing with strongly correlated systems. In light of these challenges,
we present a novel framework called orbital expansion VQE (OE-VQE) to address these limitations.
The key idea is to devise an efficient convergence path by utilizing shallower quantum circuits,
starting from a highly compact active space and gradually expanding it until convergence to the
ground state is achieved. To validate the effectiveness of the OE-VQE framework, we conducted
benchmark simulations on several small yet representative molecules, including the H6 chain, H10
ring and N2. The simulation results demonstrate that our proposed convergence paths significantly
enhance the performance of conventional VQE. Overall, our work sheds valuable insight into the
simulation of molecules based on shallow quantum circuits, offering a promising avenue for
advancing the efficiency and accuracy of VQE approaches in tackling complex molecular systems.