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A matrix-free algorithm, IRLANB, for the efficient computation of the smallest singular triplets of large and possibly sparse matrices is described. Key characteristics of the approach are its use of Lanczos bidiagonalization, implicit restarting, and harmonic Ritz values. The algorithm also uses a deflation strategy that can be applied directly on Lanczos… (More)

Uncertainty quantification in risk analysis has become a key application. In this context, computing the diagonal of inverse covariance matrices is of paramount importance. Standard techniques, that employ matrix factorizations, incur a cubic cost which quickly becomes intractable with the current explosion of data sizes. In this work we reduce this… (More)

The construction of an accurate approximation of the-pseudospectrum of a matrix by means of the standard grid method is a very demanding computational task. In this paper, we describe Cobra, a domain-based method for the computation of pseudospectra that combines predictor corrector path following with a one-dimensional grid. The algorithm oers large and… (More)

- Johann Rudi, A. Cristiano I. Malossi, Tobin Isaac, Georg Stadler, Michael Gurnis, Peter W. J. Staar +4 others
- SC
- 2015

Mantle convection is the fundamental physical process within earth's interior responsible for the thermal and geological evolution of the planet, including plate tectonics. The mantle is modeled as a viscous, incompressible, non-Newtonian fluid. The wide range of spatial scales, extreme variability and anisotropy in material properties, and severely… (More)

The Automated Multilevel Substructing method (AMLS) was recently presented as an alternative to well-established methods for computing eigenvalues of large matrices in the context of structural engineering. This technique is based on exploiting a high level of dimensional reduction via domain decomposition and projection methods. This paper takes a purely… (More)

This paper considers the problem of computing charge densities in a density functional theory (DFT) framework. In contrast to traditional, diagonalization-based, methods, we utilize a technique which exploits a Lanczos basis, without explicit reference to individual eigenvectors. The key ingredient of this new approach is a partial reorthogonalization… (More)

Power awareness is fast becoming immensely important in computing, ranging from the traditional high-performance computing applications to the new generation of data centric workloads. In this work, we describe our efforts towards a power-efficient computing paradigm that combines low- and high-precision arithmetic. We showcase our ideas for the widely used… (More)

The most expensive part of all electronic structure calculations based on density functional theory lies in the computation of an invariant subspace associated with some of the smallest eigenvalues of a discretized Hamiltonian operator. The dimension of this subspace typically depends on the total number of valence electrons in the system, and can easily… (More)