Consistent Initial States with Constant Circuit Depth for Quantum Computational Chemistry

Abstract

Variational quantum eigensolvers have been extensively studied, yet there are still no methods that offer black-box applicability with consistent performance. Separable pair approximations promise to be candidates for such methods: they compile to shallow constant-depth quantum circuits with linear gate count and parameter dependence and circumvent most bottlenecks of variational quantum algorithms through their classical simulability. At the same time, they seamlessly integrate into prominent more general circuit designs and subspace strategies. So far, their capability as a consistent method has only been indicated and demonstrations have been restricted to manually designed model systems. In this work, we extensively evaluate the consistency of SPA states for hydrogen chains, alkanes, and small molecules within an orbital-optimized VQE framework. Our benchmarks demonstrate consistent approximations with classical complexity comparable to Hartree-Fock. Our open-source implementation within the Tequila framework allows convenient use of the algorithms as a standalone method or as a subpart of more extensive procedures. Our results underpin the potential of SPA circuits as scalable, chemically motivated low-depth circuits with various applications and validate their usage as a chemically consistent method.