Reliable a-posteriori error estimators for hphp-adaptive finite element approximations of eigenvalue/eigenvector problems

We present reliable a-posteriori error estimates for $hp$-adaptive finite element approximations of eigenvalue/eigenvector problems. Starting from our earlier work on $h$ adaptive finite element approximations we show a way to obtain reliable and efficient a-posteriori estimates in the $hp$-setting. At the core of our analysis is the reduction of the problem on the analysis of the associated boundary value problem. We start from the analysis of Wohlmuth and Melenk and combine this with our a-posteriori estimation framework to obtain eigenvalue/eigenvector approximation bounds.Comment: submitte

A tensor approximation method based on ideal minimal residual formulations for the solution of high-dimensional problems

In this paper, we propose a method for the approximation of the solution of high-dimensional weakly coercive problems formulated in tensor spaces using low-rank approximation formats. The method can be seen as a perturbation of a minimal residual method with residual norm corresponding to the error in a specified solution norm. We introduce and analyze an iterative algorithm that is able to provide a controlled approximation of the optimal approximation of the solution in a given low-rank subset, without any a priori information on this solution. We also introduce a weak greedy algorithm which uses this perturbed minimal residual method for the computation of successive greedy corrections in small tensor subsets. We prove its convergence under some conditions on the parameters of the algorithm. The residual norm can be designed such that the resulting low-rank approximations are quasi-optimal with respect to particular norms of interest, thus yielding to goal-oriented order reduction strategies for the approximation of high-dimensional problems. The proposed numerical method is applied to the solution of a stochastic partial differential equation which is discretized using standard Galerkin methods in tensor product spaces

Block Iterative Eigensolvers for Sequences of Correlated Eigenvalue Problems

In Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct cycles have either been believed to be independent or at most very loosely connected. In a recent study [7], it was demonstrated that, contrary to belief, successive eigenproblems in a sequence are strongly correlated with one another. In particular, by monitoring the subspace angles between eigenvectors of successive eigenproblems, it was shown that these angles decrease noticeably after the first few iterations and become close to collinear. This last result suggests that we can manipulate the eigenvectors, solving for a specific eigenproblem in a sequence, as an approximate solution for the following eigenproblem. In this work we present results that are in line with this intuition. We provide numerical examples where opportunely selected block iterative eigensolvers benefit from the reuse of eigenvectors by achieving a substantial speed-up. The results presented will eventually open the way to a widespread use of block iterative eigensolvers in ab initio electronic structure codes based on the LAPW approach.Comment: 12 Pages, 5 figures. Accepted for publication on Computer Physics Communication