AIASSE—<i>Ab</i> <i>initio</i> augmented structure solving engine

Abstract

We have developed a hybrid methodology that self-consistently integrates empirical potential-based refinement of total scattering data with first-principles density functional theory-based molecular dynamics calculations. The aim is to provide a holistic and coherent description of disordered materials, spanning from the bulk, macroscopic scale probed in diffraction experiments down to the atomic and electronic levels. In this study, we present this new methodology as implemented within a software package, revisiting previous measurements on dense fluid krypton, SiO2 glass, low-density amorphous ice, and water–methanol liquid mixtures.