Discrete Second Order Adjoints in Atmospheric Chemical Transport Modeling

Atmospheric chemical transport models (CTMs) are essential tools for the study of air pollution, for environmental policy decisions, for the interpretation of observational data, and for producing air quality forecasts. Many air quality studies require sensitivity analyses, i.e., the computation of derivatives of the model output with respect to model parameters. The derivatives of a cost functional (defined on the model output) with respect to a large number of model parameters can be calculated efficiently through adjoint sensitivity analysis. While the traditional (first order) adjoint models give the gradient of the cost functional with respect to parameters, second order adjoint models give second derivative information in the form of products between the Hessian of the cost functional and a user defined vector. In this paper we discuss the mathematical foundations of the discrete second order adjoint sensitivity method and present a complete set of computational tools for performing second order sensitivity studies in three-dimensional atmospheric CTMs. The tools include discrete second order adjoints of Runge Kutta and of Rosenbrock time stepping methods for stiff equations together with efficient implementation strategies. Numerical examples illustrate the use of these computational tools in important applications like sensitivity analysis, optimization, uncertainty quantification, and the calculation of directions of maximal error growth in three-dimensional atmospheric CTMs

A Practical Method to Estimate Information Content in the Context of 4D-Var Data Assimilation. II: Application to Global Ozone Assimilation

Data assimilation obtains improved estimates of the state of a physical system by combining imperfect model results with sparse and noisy observations of reality. Not all observations used in data assimilation are equally valuable. The ability to characterize the usefulness of different data points is important for analyzing the effectiveness of the assimilation system, for data pruning, and for the design of future sensor systems. In the companion paper (Sandu et al., 2012) we derive an ensemble-based computational procedure to estimate the information content of various observations in the context of 4D-Var. Here we apply this methodology to quantify the signal and degrees of freedom for signal information metrics of satellite observations used in a global chemical data assimilation problem with the GEOS-Chem chemical transport model. The assimilation of a subset of data points characterized by the highest information content yields an analysis comparable in quality with the one obtained using the entire data set

A Hybrid Approach to Estimating Error Covariances in Variational Data Assimilation

Data Assimilation (DA) involves the combination of observational data with the underlying dynamical principles governing the system under observation. In this work we combine the advantages of the two prominent advanced data assimilation systems, the 4D-Var and the ensemble methods. The proposed method consists of identifying the subspace spanned by the major 4D-Var error reduction directions. These directions are then removed from the background covariance through a Galerkin-type projection. This generates an updated error covariance information at both end points of an assimilation window. The error covariance information is updated between assimilation windows to capture the ``error of the day''. Numerical results using our new hybrid approach on a nonlinear model demonstrate how the background covariance matrix leads to an error covariance update that improves the 4D-Var DA results

A Practical Method to Estimate Information Content in the Context of 4D-Var Data Assimilation. I: Methodology

Data assimilation obtains improved estimates of the state of a physical system by combining imperfect model results with sparse and noisy observations of reality. Not all observations used in data assimilation are equally valuable. The ability to characterize the usefulness of different data points is important for analyzing the effectiveness of the assimilation system, for data pruning, and for the design of future sensor systems. This paper focuses on the four dimensional variational (4D-Var) data assimilation framework. Metrics from information theory are used to quantify the contribution of observations to decreasing the uncertainty with which the system state is known. We establish an interesting relationship between different information-theoretic metrics and the variational cost function/gradient under Gaussian linear assumptions. Based on this insight we derive an ensemble-based computational procedure to estimate the information content of various observations in the context of 4D-Var. The approach is illustrated on linear and nonlinear test problems. In the companion paper [Singh et al.(2011)] the methodology is applied to a global chemical data assimilation problem

On optimal solution error covariances in variational data assimilation problems

The problem of variational data assimilation for a nonlinear evolution model is formulated as an optimal control problem to find unknown parameters such as distributed model coefficients or boundary conditions. The equation for the optimal solution error is derived through the errors of the input data (background and observation errors), and the optimal solution error covariance operator through the input data error covariance operators, respectively. The quasi-Newton BFGS algorithm is adapted to construct the covariance matrix of the optimal solution error using the inverse Hessian of an auxiliary data assimilation problem based on the tangent linear model constraints. Preconditioning is applied to reduce the number of iterations required by the BFGS algorithm to build a quasi-Newton approximation of the inverse Hessian. Numerical examples are presented for the one-dimensional convection-diffusion model

Second order adjoints for solving PDE-constrained optimization problems

Inverse problems are of utmost importance in many fields of science and engineering. In the variational approach inverse problems are formulated as PDE-constrained optimization problems, where the optimal estimate of the uncertain parameters is the minimizer of a certain cost functional subject to the constraints posed by the model equations. The numerical solution of such optimization problems requires the computation of derivatives of the model output with respect to model parameters. The first order derivatives of a cost functional (defined on the model output) with respect to a large number of model parameters can be calculated efficiently through first order adjoint sensitivity analysis. Second order adjoint models give second derivative information in the form of matrix-vector products between the Hessian of the cost functional and user defined vectors. Traditionally, the construction of second order derivatives for large scale models has been considered too costly. Consequently, data assimilation applications employ optimization algorithms that use only first order derivative information, like nonlinear conjugate gradients and quasi-Newton methods. In this paper we discuss the mathematical foundations of second order adjoint sensitivity analysis and show that it provides an efficient approach to obtain Hessian-vector products. We study the benefits of using of second order information in the numerical optimization process for data assimilation applications. The numerical studies are performed in a twin experiment setting with a two-dimensional shallow water model. Different scenarios are considered with different discretization approaches, observation sets, and noise levels. Optimization algorithms that employ second order derivatives are tested against widely used methods that require only first order derivatives. Conclusions are drawn regarding the potential benefits and the limitations of using high-order information in large scale data assimilation problems

Space-time adaptive solution of inverse problems with the discrete adjoint method

Adaptivity in both space and time has become the norm for solving problems modeled by partial differential equations. The size of the discretized problem makes uniformly refined grids computationally prohibitive. Adaptive refinement of meshes and time steps allows to capture the phenomena of interest while keeping the cost of a simulation tractable on the current hardware. Many fields in science and engineering require the solution of inverse problems where parameters for a given model are estimated based on available measurement information. In contrast to forward (regular) simulations, inverse problems have not extensively benefited from the adaptive solver technology. Previous research in inverse problems has focused mainly on the continuous approach to calculate sensitivities, and has typically employed fixed time and space meshes in the solution process. Inverse problem solvers that make exclusive use of uniform or static meshes avoid complications such as the differentiation of mesh motion equations, or inconsistencies in the sensitivity equations between subdomains with different refinement levels. However, this comes at the cost of low computational efficiency. More efficient computations are possible through judicious use of adaptive mesh refinement, adaptive time steps, and the discrete adjoint method. This paper develops a framework for the construction and analysis of discrete adjoint sensitivities in the context of time dependent, adaptive grid, adaptive step models. Discrete adjoints are attractive in practice since they can be generated with low effort using automatic differentiation. However, this approach brings several important challenges. The adjoint of the forward numerical scheme may be inconsistent with the continuous adjoint equations. A reduction in accuracy of the discrete adjoint sensitivities may appear due to the intergrid transfer operators. Moreover, the optimization algorithm may need to accommodate state and gradient vectors whose dimensions change between iterations. This work shows that several of these potential issues can be avoided for the discontinuous Galerkin (DG) method. The adjoint model development is considerably simplified by decoupling the adaptive mesh refinement mechanism from the forward model solver, and by selectively applying automatic differentiation on individual algorithms. In forward models discontinuous Galerkin discretizations can efficiently handle high orders of accuracy, $h/p$-refinement, and parallel computation. The analysis reveals that this approach, paired with Runge Kutta time stepping, is well suited for the adaptive solutions of inverse problems. The usefulness of discrete discontinuous Galerkin adjoints is illustrated on a two-dimensional adaptive data assimilation problem

Construction of non-diagonal background error covariance matrices for global chemical data assimilation,

Abstract. Chemical data assimilation attempts to optimally use noisy observations along with imperfect model predictions to produce a better estimate of the chemical state of the atmosphere. It is widely accepted that a key ingredient for successful data assimilation is a realistic estimation of the background error distribution. Particularly important is the specification of the background error covariance matrix, which contains information about the magnitude of the background errors and about 5 their correlations. As models evolve toward finer resolutions, the use of diagonal background covariance matrices is increasingly inaccurate, as they captures less of the spatial error correlations. This paper discusses an efficient computational procedure for constructing non-diagonal background error covariance matrices which account for the spatial correlations of errors. The correlation length scales are specified by the user; a correct choice of correlation lengths is important for a good performance of 10 the data assimilation system. The benefits of using the non-diagonal covariance matrices for variational data assimilation with chemical transport models are illustrated