title: Nanostructure determination from the pair distribution function: a parametric study of the INVERT approach.
abstract: We present a detailed study of the mechanism by which the INVERT method (Cliffe et al 2010 Phys. Rev. Lett. 104 125501) guides structure refinement of disordered materials. We present a number of different possible implementations of the central algorithm and explore the question of algorithm weighting. Our analysis includes quantification of the relative contributions of variance and fit-to-data terms during structure refinement, which leads us to study the roles of density fluctuations and configurational jamming in the RMC fitting process. We present a parametric study of the pair distribution function solution space for C60, a-Si and a-SiO2, which serves to highlight the difficulties faced in developing a transferable weighting scheme.
authors.affiliation: Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, UK.
authors.forename: Matthew J
authors.initials: MJ
authors.lastname: Cliffe
authors.forename: Andrew L
authors.initials: AL
authors.lastname: Goodwin