Lui BL

We propose two methods to perform cluster expansion Monte Carlo sampling in the semigrand-canonical ensemble in the presence of a charge-balance constraint. sciencedirect.com/science/articl…

We detail the mathematical formalism behind cluster expansions of ionic systems that include charged species. We present state-of-the-art training structure sampling, pre-processing, and structured-sparsity regression algorithms for fitting cluster expansions of ionic materials.