Obtaining cluster expansion coefficients in ab initio thermodynamics of multicomponent lattice-gas systems

We present a physically transparent and computationally efficient method for obtaining cluster expansion coefficients in ab initio thermodynamics of multicomponent lattice-gas systems without any preconceived assumptions on the compactness of the cluster set or on the decay behavior of the interactions. The lowest possible cross-validation score for given input data is approximated by minimizing the fluctuations of the expansion coefficients, …