A Master-worker Type Eigensolver for Large-scale Molecular Orbital Computations
نویسندگان
چکیده
We consider a parallel method for solving generalized eigenvalue problems that arise from large-scale 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 master-worker type parallel programming models. We also show the efficiency of the Rayleigh-Ritz procedure for improving the accuracy of the results. In addition, we report the performance of the application of the proposed method to several PC clusters connected through a hybrid MPI and GridRPC system.
منابع مشابه
A Master-Worker Type Eigensolver for Molecular Orbital Computations
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. W...
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