Gabriele Ahlers

First-quantized plane-wave representations provide a very promising approach for quantum algorithms for solid state materials. Pseudopotentials provide a method of further reducing the complexity by avoiding the need to simulate highly localized core orbitals. The complicated functional form of pseudopotentials constitutes a major challenge for the design of quantum algorithms. In this work we provide new techniques to efficiently implement pseudopotentials in quantum algorithms, with orders of magnitude improvement in complexity. Our methods include a high-accuracy QROM interpolation of the exponential function, combined with QROM for the pseudopotential parameters and coherent arithmetic. Moreover, we generalize prior methods to enable the simulation of materials defined by non-cubic unit cells. Finally, we combine these techniques to estimate the resources for block encoding required for simulating commercially relevant instances of heterogeneous catalysis.