First-quantized quantum simulation with non-local potentials by matrix-product-state encoding

Abstract

Quantum simulations based on first-quantized approaches can offer lower space and gate complexities than second-quantized approaches. The gate requirements for these simulations can be further reduced by employing pseudopotentials, a technique widely used in classical quantum chemistry calculations to decrease the number of simulated electrons. However, implementing pseudopotentials in quantum circuits remains challenging due to their non-local nature. In this study, we proposed a method to efficiently implement non-local potentials using matrix product state (MPS) encoding. MPS encoding allows us to efficiently implement a Trotter step operator with a circuit depth of $O(\mathrm{deg}(V_{\mathrm{loc}})n^{\mathrm{deg}(V_{\mathrm{loc}})}+8Ln{n}_{\mathrm{atom}}{\chi }^2+2n^2)$, where $\mathrm{deg}(V_{\mathrm{loc}})$ is the degree of the polynomial local potential, $n_{\mathrm{atom}}$ is the number of atoms in the system, $L$ is the maximum number of projector functions across all atoms, and $n$ is the number of qubits used to represent the binary-encoded wave function in one-dimensional space. We demonstrated the effectiveness of this approach by applying it to a model of the ionization of a one-dimensional hydrogen atom driven by an ultrashort laser pulse. Our results showed that MPS encoding significantly reduces the required circuit depth compared to a direct unitary decomposition, providing a pathway for practical first-quantized simulations.