Preconditioned Locally Harmonic Residual Method for Computing Interior Eigenpairs of Certain Classes of Hermitian Matrices

We propose a Preconditioned Locally Harmonic Residual (PLHR) method for computing several interior eigenpairs of a generalized Hermitian eigenvalue problem, without traditional spectral transformations, matrix factorizations, or inversions. PLHR is based on a short-term recurrence, easily extended to a block form, computing eigenpairs simultaneously. PLHR can take advantage of Hermitian positive definite preconditioning, e.g., based on an approximate inverse of an absolute value of a shifted matrix, introduced in [SISC, 35 (2013), pp. A696-A718]. Our numerical experiments demonstrate that PLHR is efficient and robust for certain classes of large-scale interior eigenvalue problems, involving Laplacian and Hamiltonian operators, especially if memory requirements are tight

Closer to the solutions: iterative linear solvers

The solution of dense linear systems received much attention after the second world war, and by the end of the sixties, most of the problems associated with it had been solved. For a long time, Wilkinson's \The Algebraic Eigenvalue Problem" [107], other than the title suggests, became also the standard textbook for the solution of linear systems. When it became clear that partial dierential equations could be solved numerically, to a level of accuracy that was of interest for application areas (such as reservoir engineering, and reactor diusion modeling), there was a strong need for the fast solution of the discretized systems, and iterative methods became popular for these problems

Dynamic Iterative Pursuit

For compressive sensing of dynamic sparse signals, we develop an iterative pursuit algorithm. A dynamic sparse signal process is characterized by varying sparsity patterns over time/space. For such signals, the developed algorithm is able to incorporate sequential predictions, thereby providing better compressive sensing recovery performance, but not at the cost of high complexity. Through experimental evaluations, we observe that the new algorithm exhibits a graceful degradation at deteriorating signal conditions while capable of yielding substantial performance gains as conditions improve.Comment: 6 pages, 7 figures. Accepted for publication in IEEE Transactions on Signal Processin

Computing and deflating eigenvalues while solving multiple right hand side linear systems in Quantum Chromodynamics

We present a new algorithm that computes eigenvalues and eigenvectors of a Hermitian positive definite matrix while solving a linear system of equations with Conjugate Gradient (CG). Traditionally, all the CG iteration vectors could be saved and recombined through the eigenvectors of the tridiagonal projection matrix, which is equivalent theoretically to unrestarted Lanczos. Our algorithm capitalizes on the iteration vectors produced by CG to update only a small window of vectors that approximate the eigenvectors. While this window is restarted in a locally optimal way, the CG algorithm for the linear system is unaffected. Yet, in all our experiments, this small window converges to the required eigenvectors at a rate identical to unrestarted Lanczos. After the solution of the linear system, eigenvectors that have not accurately converged can be improved in an incremental fashion by solving additional linear systems. In this case, eigenvectors identified in earlier systems can be used to deflate, and thus accelerate, the convergence of subsequent systems. We have used this algorithm with excellent results in lattice QCD applications, where hundreds of right hand sides may be needed. Specifically, about 70 eigenvectors are obtained to full accuracy after solving 24 right hand sides. Deflating these from the large number of subsequent right hand sides removes the dreaded critical slowdown, where the conditioning of the matrix increases as the quark mass reaches a critical value. Our experiments show almost a constant number of iterations for our method, regardless of quark mass, and speedups of 8 over original CG for light quark masses.Comment: 22 pages, 26 eps figure

Paved with Good Intentions: Analysis of a Randomized Block Kaczmarz Method

The block Kaczmarz method is an iterative scheme for solving overdetermined least-squares problems. At each step, the algorithm projects the current iterate onto the solution space of a subset of the constraints. This paper describes a block Kaczmarz algorithm that uses a randomized control scheme to choose the subset at each step. This algorithm is the first block Kaczmarz method with an (expected) linear rate of convergence that can be expressed in terms of the geometric properties of the matrix and its submatrices. The analysis reveals that the algorithm is most effective when it is given a good row paving of the matrix, a partition of the rows into well-conditioned blocks. The operator theory literature provides detailed information about the existence and construction of good row pavings. Together, these results yield an efficient block Kaczmarz scheme that applies to many overdetermined least-squares problem

A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and subeqn package