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We consider a parallel method for solving generalized eigenvalue problems that arise from molecular orbital computations. We use a moment-based method that finds several eigenvalues and their corresponding eigenvectors in a given domain, which is suitable for masterworker type parallel programming models. The computation of eigenvalues using explicit moments is sometimes numerically unstable. We show that a Rayleigh-Ritz procedure can be used to avoid the use of explicit moments. As a test problem, we use the matrices that arise in the calculation of molecular orbitals. We report the performance of the application of the proposed method with several PC clusters connected through a hybrid MPI and GridRPC system.

In the present paper, we propose a hybrid parallel method for large sparse eigenvalue problems in a grid computing environment. A moment-based method that finds several eigenvalues and their corresponding eigenvectors in a given domain is used. This method is suitable for master-worker type parallel programming models. In order to improve the parallel efficiency of the method, we propose a hybrid implementation using a GridRPC system Ninf-G and MPI. We examined the performance of the proposed method in an environment where several PC clusters are used.