Sublinear-depth Quantum Simulation of Electrons with Atomic Orbitals

Abstract

Discretizing electronic degrees of freedom into atomic orbitals is the default choice to accurately model electrons in molecules in a compact and flexible way. We consider the task of simulating such electronic structure models on a quantum computer for $N$ orbitals, keeping the number of orbitals per atom constant. Atomic orbitals give rise to Hamiltonians with potentially up to $\mathcal{O}(N^4)$ terms and little structure, which made it challenging to match the complexity of methods based on plane waves and real-space grids. In this work, we show that a Trotter step for atomic orbitals can be implemented in depth $\mathcal{O}(\mathrm{polylog}(N))$ without ancillas by combining a rigorous treatment of orbital localization, a hierarchical Hamiltonian decomposition based on the Fast Multipole Method, and shallow quantum Fourier arithmetic circuits. By bounding the Trotter error, we obtain sublinear simulation depth, and our total gate count $N^{5/3 + o(1)}$ matches the best scaling known for any basis.