Cluster expansion methods from physical concepts (2210.10937v1)

Abstract: The cluster expansion formalism used in materials science is reconstructed on an axiomatic basis with the aims of clarifying underlying concepts and improving computational procedures, and without using conventional cluster functions. Instead, cluster components of configuration functions are defined in an intrinsic manner, which can be viewed as Moebius inversion of conditional expectation. The associated method for fitting a model to a configurational sample is grounded entirely in Hilbert space geometry. By constructing models directly from the given data, we avoid an underdetermination problem to which the conventional approach is subject. Tensor observables are treated on an equal footing with scalar observables.