A nested Krylov subspace method to compute the sign function of large complex matrices

We present an acceleration of the well-established Krylov-Ritz methods to compute the sign function of large complex matrices, as needed in lattice QCD simulations involving the overlap Dirac operator at both zero and nonzero baryon density. Krylov-Ritz methods approximate the sign function using a projection on a Krylov subspace. To achieve a high accuracy this subspace must be taken quite large, which makes the method too costly. The new idea is to make a further projection on an even smaller, nested Krylov subspace. If additionally an intermediate preconditioning step is applied, this projection can be performed without affecting the accuracy of the approximation, and a substantial gain in efficiency is achieved for both Hermitian and non-Hermitian matrices. The numerical efficiency of the method is demonstrated on lattice configurations of sizes ranging from 4^4 to 10^4, and the new results are compared with those obtained with rational approximation methods.Comment: 17 pages, 12 figures, minor corrections, extended analysis of the preconditioning ste

Short-recurrence Krylov subspace methods for the overlap Dirac operator at nonzero chemical potential

The overlap operator in lattice QCD requires the computation of the sign function of a matrix, which is non-Hermitian in the presence of a quark chemical potential. In previous work we introduced an Arnoldi-based Krylov subspace approximation, which uses long recurrences. Even after the deflation of critical eigenvalues, the low efficiency of the method restricts its application to small lattices. Here we propose new short-recurrence methods which strongly enhance the efficiency of the computational method. Using rational approximations to the sign function we introduce two variants, based on the restarted Arnoldi process and on the two-sided Lanczos method, respectively, which become very efficient when combined with multishift solvers. Alternatively, in the variant based on the two-sided Lanczos method the sign function can be evaluated directly. We present numerical results which compare the efficiencies of a restarted Arnoldi-based method and the direct two-sided Lanczos approximation for various lattice sizes. We also show that our new methods gain substantially when combined with deflation.Comment: 14 pages, 4 figures; as published in Comput. Phys. Commun., modified data in Figs. 2,3 and 4 for improved implementation of FOM algorithm, extended discussion of the algorithmic cos

Restarted Hessenberg method for solving shifted nonsymmetric linear systems

It is known that the restarted full orthogonalization method (FOM) outperforms the restarted generalized minimum residual (GMRES) method in several circumstances for solving shifted linear systems when the shifts are handled simultaneously. Many variants of them have been proposed to enhance their performance. We show that another restarted method, the restarted Hessenberg method [M. Heyouni, M\'ethode de Hessenberg G\'en\'eralis\'ee et Applications, Ph.D. Thesis, Universit\'e des Sciences et Technologies de Lille, France, 1996] based on Hessenberg procedure, can effectively be employed, which can provide accelerating convergence rate with respect to the number of restarts. Theoretical analysis shows that the new residual of shifted restarted Hessenberg method is still collinear with each other. In these cases where the proposed algorithm needs less enough CPU time elapsed to converge than the earlier established restarted shifted FOM, weighted restarted shifted FOM, and some other popular shifted iterative solvers based on the short-term vector recurrence, as shown via extensive numerical experiments involving the recent popular applications of handling the time fractional differential equations.Comment: 19 pages, 7 tables. Some corrections for updating the reference