Helium States in a CAS(2,2) Subspace Inspired by Quantum Photonics

Abstract

We present a four-mode Fock-state photonics implementation of the variational quantum deflation (VQD) algorithm to calculate the ground-state and excited-state energies for the neutral helium atom in a CAS(2,2) Subspace. Its CAS(2,2) electronic Hilbert space is encoded into a bosonic Fock-space representation and subsequently optimized using a continuous-variable quantum circuit. The circuit architecture under study is constructed of single-mode phase shifts, beam splitters, and cross-Kerr interactions. The variational circuit is initialized in the Fock state $\ket{1100}$ and its performance is benchmarked against exact diagonalization of the active-space configuration-interaction (CASCI) Hamiltonian. We also extend the method to optimize from the first to three excited states of the helium atom with the aid of the variational quantum deflation $(VQD)$ method in a CAS(2,2). We then investigate the performance of this circuit architecture as a basis for implementing the VQD method. In the ideal noiseless simulation setting, we see that the survival probability of the ground and the excited states within the target $CAS$ subspace is unity, because the total photon number and the photon number in the two spin sectors $α$ and $β$ are preserved. We demonstrate that the proposed approach enables the determination of the ground and excited-state energies within the CAS(2,2) electronic Hilbert space using a continuous-variable quantum circuit and the variational quantum deflation ($VQD$) algorithm, while satisfying the orthogonality conditions with negligible errors.