Assessing the Precision of Quantum Simulation of Many-Body Effects in Atomic Systems using the Variational Quantum Eigensolver Algorithm

Abstract: The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous quantum mechanical treatment of the different interactions. In this pilot study, we investigate the physical effects beyond the mean-field approximation, known as electron correlation, in the ground state energies of atomic systems using the classical-quantum hybrid variational quantum eigensolver (VQE) algorithm. To this end, we consider three isoelectronic species, namely Be, Li-, and B+. This unique choice spans three classes, a neutral atom, an anion, and a cation. We have employed the unitary coupled-cluster (UCC) ansatz to perform a rigorous analysis of two very important factors that could affect the precision of the simulations of electron correlation effects within a basis, namely mapping and backend simulator. We carry out our all-electron calculations with four such basis sets. The results obtained are compared with those calculated by using the full configuration interaction, traditional coupled-cluster and the UCC methods, on a classical computer, to assess the precision of our results. A salient feature of the study involves a detailed analysis to find the number of shots (the number of times a VQE algorithm is repeated to build statistics) required for calculations with IBM Qiskit's QASM simulator backend, which mimics an ideal quantum computer. When more qubits become available, our study will serve as among the first steps taken towards computing other properties of interest to various applications such as new physics beyond the Standard Model of elementary particles and atomic clocks using the VQE algorithm.