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Computer Physics Communications
Volume 165, Issue 3, 1 February 2005, Pages 221-242
 
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doi:10.1016/j.cpc.2004.10.005    
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Copyright © 2004 Elsevier B.V. All rights reserved.

Numerical methods for the QCD overlap operator: III. Nested iterations

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N. Cundya, Corresponding Author Contact Information, E-mail The Corresponding Author, J. van den Eshofb, A. Frommerc, S. Kriega, Th. Lippertd and K. Schäferc

aDepartment of Physics, University of Wuppertal, Germany

bDepartment of Mathematics, University of Düsseldorf, Germany

cDepartment of Mathematics, University of Wuppertal, Germany

dCentral Institute for Applied Mathematics, Research Center Jülich, Germany


Received 14 June 2004; 
revised 14 October 2004; 
accepted 16 October 2004. 
Available online 19 November 2004.

Abstract

The numerical and computational aspects of chiral fermions in lattice quantum chromodynamics are extremely demanding. In the overlap framework, the computation of the fermion propagator leads to a nested iteration where the matrix vector multiplications in each step of an outer iteration have to be accomplished by an inner iteration; the latter approximates the product of the sign function of the hermitian Wilson fermion matrix with a vector.

In this paper we investigate aspects of this nested paradigm. We examine several Krylov subspace methods to be used as an outer iteration for both propagator computations and the Hybrid Monte-Carlo scheme. We establish criteria on the accuracy of the inner iteration which allow to preserve an a priori given precision for the overall computation. It will turn out that the accuracy of the sign function can be relaxed as the outer iteration proceeds. Furthermore, we consider preconditioning strategies, where the preconditioner is built upon an inaccurate approximation to the sign function. Relaxation combined with preconditioning allows for considerable savings in computational efforts up to a factor of 4 as our numerical experiments illustrate. We also discuss the possibility of projecting the squared overlap operator into one chiral sector.

Keywords: Lattice quantum chromodynamics; Overlap fermions; Matrix sign function; Inner–outer iterations; Relaxation; Flexible Krylov subspace methods

PACS: 12.38; 02.60; 11.15.H; 12.38.G; 11.30.R

Article Outline

1. Introduction
2. Krylov subspace methods for the overlap operator
2.1. Notation and basics
2.2. Adequate Krylov methods
3. Strategies for the accuracy of the inner iteration
3.1. Relaxation strategies for SUMR and MINRES
3.2. Numerical illustration
4. Further improvements: Recursive preconditioning
5. Numerical experiments
5.1. Projecting out low-lying eigenvectors
5.2. Results for the squared overlap operator
5.3. Chiral projection
5.4. The two pass SUMR inversion and propagator calculations
6. Discussion
Acknowledgements
Appendix A. Definitions
Appendix B. Massive overlap operator
Appendix C. Projection of low lying eigenvectors
Appendix D. Hybrid Monte Carlo with overlap fermions
D.1. The Zolotarev approximation
D.2. The fermionic force
References








Corresponding Author Contact InformationCorresponding author.

Computer Physics Communications
Volume 165, Issue 3, 1 February 2005, Pages 221-242
 
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