Simulation of random cations arrangements in disordered materials

Disordered energy materials can have an enormous number of possible ionic arrangements, making their configuration space challenging to explore computationally. This work develops a grand-canonical optimization method that enables quantum annealing to sample low-energy ionic configurations. By reformulating the Coulomb-energy problem to reduce effective coupling strengths, the approach makes the problem more suitable for current annealing hardware and provides a route toward studying configurational disorder in battery and other energy materials.