Enhancing the Accuracy and Efficiency of Sample-Based Quantum Diagonalization with Phaseless Auxiliary-Field Quantum Monte Carlo

Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schrödinger equation with noisy quantum computers. In QSCI/SQD a quantum circuit is repeatedly prepared on the quantum device, and measured configurations form a subspace of the many-body Hilbert space in which the Hamiltonian is diagonalized classically. For the dissociation of N 2 and a model [2Fe – 2S] cluster (correlating 10 electrons in 26 orbitals and 30 electrons in 20 orbitals, respectively) we show that a nonperturbative stochastic approach, phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC), using truncated SQD trial wave functions obtained from quantum hardware can recover a substantial amount (e.g., O (100) mHa) of correlation energy. This hybrid quantum-classical combination has the potential to greatly reduce the sampling burden placed on the QSCI/SQD procedure, and is a compelling alternative to recently proposed hybrid ph-AFQMC algorithms that rely on quantum state tomography.