Unitary-coupled restricted Boltzmann machine ansatz for quantum simulations

Abstract

Abstract Neural-network quantum state (NQS) has attracted significant interests as a powerful wave-function ansatz to model quantum phenomena. In particular, a variant of NQS based on the restricted Boltzmann machine (RBM) has been adapted to model the ground state of spin lattices and the electronic structures of small molecules in quantum devices. Despite these progresses, significant challenges remain with the RBM-NQS-based quantum simulations. In this work, we present a state-preparation protocol to generate a specific set of complex-valued RBM-NQS, which we name the unitary-coupled RBM-NQS, in quantum circuits. Our proposal expands the applicability of NQS as prior works deal exclusively with real-valued RBM-NQS for quantum algorithms. With this scheme, we achieve (1) modeling complex-valued wave functions, (2) using as few as one ancilla qubit to simulate M hidden spins in an RBM architecture, and (3) avoiding post-selections to improve scalability.