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Neutron and X-ray reflectometry are powerful techniques facilitating the study of the structure of interfacial materials. The analysis of these techniques is ill-posed in nature requiring the application of a model-dependent methods. This can lead to the over- and under- analysis of experimental data, when too many or too few parameters are allowed to vary in the model. In this work, we outline a robust and generic framework for the determination of the set of free parameters that is capable of maximising the in-formation density of the model. This framework involves the determination of the Bayesian evidence for each permutation of free parameters; and is applied to a simple phospholipid monolayer. We believe this framework should become an important component in reflectometry data analysis, and hope others more regularly consider the relative evidence for their analytical models.
Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in which DL-base
A general {it ab-initio} and non-perturbative method to solve the time-dependent Schrodinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom, i.e., beyond the models of quasi-one-electron or quasi-two-electr
A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the electron-elect
Partial Wave Analysis has traditionally been carried out using a set of tools handcrafted for each experiment. By taking an object-oriented approach, the design presented in this paper attempts to create a more generally useful, and easily extensible
An approach based on the Fisher information (FI) is developed to quantify the maximum information gain and optimal experimental design in neutron reflectometry experiments. In these experiments, the FI can be analytically calculated and used to provi