An a posteriori verification method for generalized real-symmetric eigenvalue problems in large-scale electronic state calculations

An a posteriori verification method is proposed for the generalized real-symmetric eigenvalue problem and is applied to densely clustered eigenvalue problems in large-scale electronic state calculations. The proposed method is realized by a two-stage process in which the approximate solution is computed by existing numerical libraries and is then verified in a moderate computational time. The procedure returns intervals containing one exact eigenvalue in each interval. Test calculations were carried out for organic device materials, and the verification method confirms that all exact eigenvalues are well separated in the obtained intervals. This verification method will be integrated into EigenKernel (https://github.com/eigenkernel/), which is middleware for various parallel solvers for the generalized eigenvalue problem. Such an a posteriori verification method will be important in future computational science.Comment: 15 pages, 7 figure

Accurate and efficient evaluation of the a posteriori error estimator in the reduced basis method

The reduced basis method is a model reduction technique yielding substantial savings of computational time when a solution to a parametrized equation has to be computed for many values of the parameter. Certification of the approximation is possible by means of an a posteriori error bound. Under appropriate assumptions, this error bound is computed with an algorithm of complexity independent of the size of the full problem. In practice, the evaluation of the error bound can become very sensitive to round-off errors. We propose herein an explanation of this fact. A first remedy has been proposed in [F. Casenave, Accurate \textit{a posteriori} error evaluation in the reduced basis method. \textit{C. R. Math. Acad. Sci. Paris} \textbf{350} (2012) 539--542.]. Herein, we improve this remedy by proposing a new approximation of the error bound using the Empirical Interpolation Method (EIM). This method achieves higher levels of accuracy and requires potentially less precomputations than the usual formula. A version of the EIM stabilized with respect to round-off errors is also derived. The method is illustrated on a simple one-dimensional diffusion problem and a three-dimensional acoustic scattering problem solved by a boundary element method.Comment: 26 pages, 10 figures. ESAIM: Mathematical Modelling and Numerical Analysis, 201

Trusting Computations: a Mechanized Proof from Partial Differential Equations to Actual Program

Computer programs may go wrong due to exceptional behaviors, out-of-bound array accesses, or simply coding errors. Thus, they cannot be blindly trusted. Scientific computing programs make no exception in that respect, and even bring specific accuracy issues due to their massive use of floating-point computations. Yet, it is uncommon to guarantee their correctness. Indeed, we had to extend existing methods and tools for proving the correct behavior of programs to verify an existing numerical analysis program. This C program implements the second-order centered finite difference explicit scheme for solving the 1D wave equation. In fact, we have gone much further as we have mechanically verified the convergence of the numerical scheme in order to get a complete formal proof covering all aspects from partial differential equations to actual numerical results. To the best of our knowledge, this is the first time such a comprehensive proof is achieved.Comment: N° RR-8197 (2012). arXiv admin note: text overlap with arXiv:1112.179

Computing the Lambert W function in arbitrary-precision complex interval arithmetic

We describe an algorithm to evaluate all the complex branches of the Lambert W function with rigorous error bounds in interval arithmetic, which has been implemented in the Arb library. The classic 1996 paper on the Lambert W function by Corless et al. provides a thorough but partly heuristic numerical analysis which needs to be complemented with some explicit inequalities and practical observations about managing precision and branch cuts.Comment: 16 pages, 4 figure

Comparison of POD reduced order strategies for the nonlinear 2D Shallow Water Equations

This paper introduces tensorial calculus techniques in the framework of Proper Orthogonal Decomposition (POD) to reduce the computational complexity of the reduced nonlinear terms. The resulting method, named tensorial POD, can be applied to polynomial nonlinearities of any degree $p$. Such nonlinear terms have an on-line complexity of $\mathcal{O}(k^{p+1})$, where $k$ is the dimension of POD basis, and therefore is independent of full space dimension. However it is efficient only for quadratic nonlinear terms since for higher nonlinearities standard POD proves to be less time consuming once the POD basis dimension $k$ is increased. Numerical experiments are carried out with a two dimensional shallow water equation (SWE) test problem to compare the performance of tensorial POD, standard POD, and POD/Discrete Empirical Interpolation Method (DEIM). Numerical results show that tensorial POD decreases by $76\times$ times the computational cost of the on-line stage of standard POD for configurations using more than $300,000$ model variables. The tensorial POD SWE model was only $2-8\times$ slower than the POD/DEIM SWE model but the implementation effort is considerably increased. Tensorial calculus was again employed to construct a new algorithm allowing POD/DEIM shallow water equation model to compute its off-line stage faster than the standard and tensorial POD approaches.Comment: 23 pages, 8 figures, 5 table