Improved Accuracy and Parallelism for MRRR-based Eigensolvers -- A Mixed Precision Approach

The real symmetric tridiagonal eigenproblem is of outstanding importance in numerical computations; it arises frequently as part of eigensolvers for standard and generalized dense Hermitian eigenproblems that are based on a reduction to tridiagonal form. For its solution, the algorithm of Multiple Relatively Robust Representations (MRRR) is among the fastest methods. Although fast, the solvers based on MRRR do not deliver the same accuracy as competing methods like Divide & Conquer or the QR algorithm. In this paper, we demonstrate that the use of mixed precisions leads to improved accuracy of MRRR-based eigensolvers with limited or no performance penalty. As a result, we obtain eigensolvers that are not only equally or more accurate than the best available methods, but also -in most circumstances- faster and more scalable than the competition

An O(log sup 2 N) parallel algorithm for computing the eigenvalues of a symmetric tridiagonal matrix

An O(log sup 2 N) parallel algorithm is presented for computing the eigenvalues of a symmetric tridiagonal matrix using a parallel algorithm for computing the zeros of the characteristic polynomial. The method is based on a quadratic recurrence in which the characteristic polynomial is constructed on a binary tree from polynomials whose degree doubles at each level. Intervals that contain exactly one zero are determined by the zeros of polynomials at the previous level which ensures that different processors compute different zeros. The exact behavior of the polynomials at the interval endpoints is used to eliminate the usual problems induced by finite precision arithmetic

Lattice density functional theory at finite temperature with strongly density-dependent exchange-correlation potentials

The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal approximations. In lattice DFT, approximations exist which exhibit a discontinuity in the xc potential at half filling. However, due to convergence problems of the Kohn-Sham (KS) self-consistency cycle, the use of these functionals is mostly restricted to situations where the local density is away from half filling. Here a numerical scheme for the self-consistent solution of the lattice KS Hamiltonian with a local xc potential with rapid (or quasi-discontinuous) density dependence is suggested. The problem is formulated in terms of finite-temperature DFT where the discontinuity in the xc potential emerges naturally in the limit of zero temperature. A simple parametrization is suggested for the xc potential of the uniform 1D Hubbard model at finite temperature which is obtained from the solution of the thermodynamic Bethe ansatz. The feasibility of the numerical scheme is demonstrated by application to a model of fermionic atoms in a harmonic trap. The corresponding density profile exhibits a plateau of integer occupation at low temperatures which melts away for higher temperatures.Comment: 14 pages, 11 figure

Projected Power Iteration for Network Alignment

The network alignment problem asks for the best correspondence between two given graphs, so that the largest possible number of edges are matched. This problem appears in many scientific problems (like the study of protein-protein interactions) and it is very closely related to the quadratic assignment problem which has graph isomorphism, traveling salesman and minimum bisection problems as particular cases. The graph matching problem is NP-hard in general. However, under some restrictive models for the graphs, algorithms can approximate the alignment efficiently. In that spirit the recent work by Feizi and collaborators introduce EigenAlign, a fast spectral method with convergence guarantees for Erd\H{o}s-Reny\'i graphs. In this work we propose the algorithm Projected Power Alignment, which is a projected power iteration version of EigenAlign. We numerically show it improves the recovery rates of EigenAlign and we describe the theory that may be used to provide performance guarantees for Projected Power Alignment.Comment: 8 page

Branch-and-Prune Search Strategies for Numerical Constraint Solving

When solving numerical constraints such as nonlinear equations and inequalities, solvers often exploit pruning techniques, which remove redundant value combinations from the domains of variables, at pruning steps. To find the complete solution set, most of these solvers alternate the pruning steps with branching steps, which split each problem into subproblems. This forms the so-called branch-and-prune framework, well known among the approaches for solving numerical constraints. The basic branch-and-prune search strategy that uses domain bisections in place of the branching steps is called the bisection search. In general, the bisection search works well in case (i) the solutions are isolated, but it can be improved further in case (ii) there are continuums of solutions (this often occurs when inequalities are involved). In this paper, we propose a new branch-and-prune search strategy along with several variants, which not only allow yielding better branching decisions in the latter case, but also work as well as the bisection search does in the former case. These new search algorithms enable us to employ various pruning techniques in the construction of inner and outer approximations of the solution set. Our experiments show that these algorithms speed up the solving process often by one order of magnitude or more when solving problems with continuums of solutions, while keeping the same performance as the bisection search when the solutions are isolated.Comment: 43 pages, 11 figure