Extending the reach of uncertainty quantification in nuclear theory

The theory of the strong interaction—quantum chromodynamics (QCD)—is unsuited to practical calculations of nuclear observables and approximate models for nuclear interaction potentials are required. In contrast to phenomenological models, chiral effective field theories (χEFTs) of QCD grant a handle on the theoretical uncertainty arising from the truncation of the chiral expansion. Uncertainties in χEFT are preferably quantified using Bayesian inference, but quantifying reliable posterior predictive distributions for nuclear observables presents several challenges. First, χEFT is parametrized by unknown low-energy constants (LECs) whose values must be inferred from low-energy data of nuclear structure and reaction observables. There are 31 LECs at fourth order in Weinberg power counting, leading to a high-dimensional inference problem which I approach by developing an advanced sampling protocol using Hamiltonian Monte Carlo (HMC). This allows me to quantify LEC posteriors up to and including fourth chiral order. Second, the χEFT truncation error is correlated across independent variables such as scattering energies and angles; I model correlations using a Gaussian process. Third, the computational cost of computing few- and many-nucleon observables typically precludes their direct use in Bayesian parameter estimation as each observable must be computed in excess of 100,000 times during HMC sampling. The one exception is nucleon-nucleon scattering observables, but even these incur a substantial computational cost in the present applications. I sidestep such issues using eigenvector-continuation emulators, which accurately mimic exact calculations while dramatically reducing the computational cost. Equipped with Bayesian posteriors for the LECs, and a model for the truncation error, I explore the predictive ability of χEFT, presenting the results as the probability distributions they always were

Adjoint-based algorithms and numerical methods for sensitivity generation and optimization of large scale dynamic systems

This thesis presents advances in numerical methods for the solution of optimal control problems. In particular, the new ideas and methods presented in this thesis contribute to the research fields of structure-exploiting Newton-type methods for large scale nonlinear programming and sensitivity generation for IVPs for ordinary differential equations and differential algebraic equations. Based on these contributions, a new lifted adjoint-based partially reduced exact-Hessian SQP (L-PRSQP) method for nonlinear multistage constrained optimization problems with large scale differential algebraic process models is proposed. It is particularly well suited for optimization problems which involve many state variables in the dynamic process but only few degrees of freedom, i.e., controls, parameter or free initial values. This L-PRSQP method can be understood as an extension of the work of Schäfer to the case of exact-Hessian SQP methods, making use of directional forward/adjoint sensitivities of second order. It stands hence in the tradition of the direct multiple shooting approaches for differential algebraic equations of index 1 of Bock and co-workers. To the novelties that are presented in this thesis further belong - the generalization of the direct multiple shooting idea to structure-exploiting algorithms for NLPs with an internal chain structure of the problem functions, - an algorithmic trick that allows these so-called lifted methods to compute the condensed subproblems directly based on minor modifications to the user given problem functions and without further knowledge on the internal structure of the problem, - a lifted adjoint-based exact-Hessian SQP method that is shown to be equivalent to a full-space approach, but only has the complexity of an unlifted/single shooting approach per iteration, - new adjoint schemes for sensitivity generation based on Internal Numerical Differentiation (IND) for implicit LMMs using the example of Backward Differentiation Formulas (BDF), - the combination of univariate Taylor coefficient (TC) propagation and IND, resulting in IND-TC schemes which allow for the first time the efficient computation of directional forward and forward/adjoint sensitivities of arbitrary order, - a strategy to propagate directional sensitivities of arbitrary order across switching events in the integration, - a local error control strategy for sensitivities and a heuristic global error estimation strategy for IVP solutions in connection with IND schemes, - the software packages DAESOL-II and SolvIND, implementing the ideas related to IVP solution and sensitivity generation, as well as the software packages LiftOpt and DynamicLiftOpt that implement the lifted Newton-type methods for general NLP problems and the L-PRSQP method in the optimal control context, respectively. The performance of the presented approaches is demonstrated by the practical application of our codes to a series of numerical test problems and by comparison to the performance of alternative state-of-the-art approaches, if applicable. In particular, the new lifted adjoint-based partially reduced exact-Hessian SQP method allows the efficient and successful solution of a practical optimal control problem for a binary distillation column, for which the solution using a direct multiple shooting SQP method with an exact-Hessian would have been prohibitively expensive until now

Dynamic Response Optimization of Vehicles through Efficient Multibody Formulations and Automatic Differentiation Techniques

El diseño y desarrollo de sistemas de suspensión para vehículos se basa cada día más en el diseño por ordenador y en herramientas de análisis por ordenador, las cuales permiten anticipar problemas y resolverlos por adelantado. El comportamiento y las características dinámicas se calculan con precisión, bajo coste, y recursos y tiempos de cálculo reducidos. Sin embargo, existe una componente iterativa en el proceso, que requiere la definición manual de diseños a través de técnicas “prueba y error”. Esta Tesis da un paso hacia el desarrollo de un entorno de simulación eficiente capaz de simular, analizar y evaluar diseños de suspensiones vehiculares, y de mejorarlos hacia la solución optima mediante la modificación de los parámetros de diseño. La modelización mediante sistemas multicuerpo se utiliza aquí para desarrollar un modelo de autocar con 18 grados de libertad, de manera detallada y eficiente. La geometría y demás características de la suspensión se ajustan a las del vehículo real, así como los demás parámetros del modelo. Para simular la dinámica vehicular, se utiliza una formulación multicuerpo moderna y eficiente basada en las ecuaciones de Maggi, a la que se ha incorporado un visor 3D. Así, se consigue simular maniobras vehiculares en tiempos inferiores al tiempo real. Una vez que la dinámica está disponible, los análisis de sensibilidad son cruciales para una optimización robusta y eficiente. Para ello, se presenta una técnica matemática que permite derivar las variables dinámicas dentro de la formulación, de forma algorítmica, general, con la precisión de la maquina, y razonablemente eficiente: la diferenciación automática. Este método propaga las derivadas con respecto a las variables de diseño a través del código informático y con poca intervención del usuario. En contraste con otros enfoques en la bibliografía, generalmente particulares y limitados, se realiza una comparación de librerías, se desarrolla una formulación híbrida directa-automática para el cálculo de sensibilidades, y se presentan varios ejemplos reales. Finalmente, se lleva a cabo la optimización de la respuesta dinámica del vehículo citado. Se analizan cuatro tipos distintos de optimización: identificación de parámetros, optimización de la maniobrabilidad, optimización del confort y optimización multi-objetivo, todos ellos aplicados al diseño del autocar. Además de resultados analíticos y gráficos, se incluyen algunas consideraciones acerca de la eficiencia. En resumen, se mejora el comportamiento dinámico de vehículos por medio de modelos multicuerpo y de técnicas de diferenciación automática y optimización avanzadas, posibilitando un ajuste automático, preciso y eficiente de los parámetros de diseño. ABSTRACT Each day, the design and development of vehicle suspension systems relies more on computer-aided design and computer-aided engineering tools, which allow anticipating the problems and solving them ahead of time. Dynamic behavior and characteristics are thus simulated accurately and inexpensively with moderate computational times and resources. There is, however, an iterative component in the process, which involves the manual definition of designs in a trialand-error manner. This Thesis takes a step towards the development of an efficient simulation framework capable of simulating, analyzing and evaluating vehicle suspension designs, and automatically improving them by varying the design parameters towards the optimal solution. The multibody systems approach is hereby used to model a three-dimensional 18-degrees-of-freedom coach in a comprehensive yet efficient way. The suspension geometry and characteristics resemble the ones from the real vehicle, as do the rest of vehicle parameters. In order to simulate vehicle dynamics, an efficient, state-of-the-art multibody formulation based on Maggi’s equations is employed, and a three-dimensional graphics viewer is developed. As a result, vehicle maneuvers can be simulated faster than real-time. Once the dynamics are ready, a sensitivity analysis is crucial for a robust optimization. To that end, a mathematical technique is introduced, which allows differentiating the dynamic variables within the multibody formulation in a general, algorithmic, accurate to machine precision, and reasonably efficient way: automatic differentiation. This method propagates the derivatives with respect to the design parameters throughout the computer code, with little user interaction. In contrast with other attempts in the literature, mostly not generalpurpose, a benchmarking of libraries is carried out, a hybrid direct-automatic differentiation approach for the computation of sensitivities is developed, and several real-life examples are analyzed. Finally, a design optimization process of the aforementioned vehicle is carried out. Four different types of dynamic response optimization are presented: parameter identification, handling optimization, ride comfort optimization and multi-objective optimization; all of which are applied to the design of the coach example. Together with analytical and visual proof of the results, efficiency considerations are made. In summary, the dynamic behavior of vehicles is improved by using the multibody systems approach, along with advanced differentiation and optimization techniques, enabling an automatic, accurate and efficient tuning of design parameters