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Ion Beam Analysis (IBA) comprises a set of analytical techniques suited for material analysis, many of which are rather closely related. Self-consistent analysis of several IBA techniques takes advantage of this close relationship to combine different Ion Beam measurements in a unique model to obtain an improved characterization of the sample. This approach provides a powerful tool to obtain an unequivocal and reliable model of the sample, increasing confidence and reducing ambiguities. Taking advantage of the recognized reliability and quality of the simulations provided by SIMNRA, we developed a multi-process program for a self-consistent analysis based on SIMNRA calculations. MultiSIMNRA uses computational algorithms to minimize an objective function running multiple instances of SIMNRA. With four different optimization algorithms, the code can handle sample and setup parameters (including correlations and constraints), to find the set of parameters that best fits simultaneously all experimental data.
Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical simulatio
We study the novel problem of blackbox optimization of multiple objectives via multi-fidelity function evaluations that vary in the amount of resources consumed and their accuracy. The overall goal is to approximate the true Pareto set of solutions b
SIMNRA is widely adopted by the scientific community of ion beam analysis for interpretation of nuclear scattering analysis. Taking advantage of its recognized reliability and quality of the simulations, we developed a computer program that use paral
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or more propert
Particle accelerators are invaluable tools for research in the basic and applied sciences, in fields such as materials science, chemistry, the biosciences, particle physics, nuclear physics and medicine. The design, commissioning, and operation of ac