|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
||Uncertainty Quantification of Classical Interatomic Potentials
||Eugene Ragasa, Christopher O'Brien, Richard Hennig, Stephen Foiles, Simon R Phillpot
|On-Site Speaker (Planned)
||Simon R Phillpot
The materials fidelity of classical interatomic potentials has increased significantly over the last few decades. It is thus now meaningful to assess the uncertainty in the predictions of specific potentials. Here briefly review some well-known ideas in the economic theory of investment portfolio management and suggest that similar approaches may prove fruitful in uncertainty quantification of interatomic potentials. In particular, we show that the analysis of a potential in terms of the Pareto surface allows the parameterization with high materials fidelity and with high robustness. The efficacy of this approach is illustrated for the simple example of a Buckingham potential for MgO. The analysis of the Pareto surface to compare the potential materials fidelity of various functional form for interatomic potentials is discussed.