Quantum simulation of electron energy loss spectroscopy for battery materials

Abstract

The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation poses a considerable challenge for classical computational methods. In this work, we present a quantum algorithm and an end-to-end simulation framework to compute the DSF, providing a general approach for simulating momentum-resolved spectroscopies. We apply this approach to the simulation of electron energy loss spectroscopy (EELS) in the core-level electronic excitation regime, a spectroscopic technique offering sub-nanometer spatial resolution and capable of resolving element-specific information, crucial for analyzing battery materials. We derive a quantum algorithm for computing the DSF for EELS by evaluating the off-diagonal terms of the time-domain Green’s function, enabling the simulation of momentum-resolved spectroscopies. To showcase the algorithm, we study the oxygen K-edge EELS spectrum of lithium manganese oxide (Li2MnO3), a prototypical cathode material for investigating the mechanisms of oxygen redox in battery materials. For a representative model of an oxygen-centered cluster of Li2MnO3 with an active space of 18 active orbitals, the algorithm requires a circuit depth of 3.25 × 108 T gates, 100 logical qubits, and roughly 104 shots.