A master-worker type eigensolver for molecular orbital computations

Authors:
Tetsuya Sakurai;Yoshihisa Kodaki;Hiroto Tadano;Hiroaki Umeda;Yuichi Inadomi;Toshio Watanabe;Umpei Nagashima
Affiliations:
Department of Computer Science, University of Tsukuba, Tsukuba, Japan and Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan;Graduate School of Systems and Information Engineering, University of Tsukuba, Tsukuba, Japan;Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan;Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan and Computational Science Research Division, National Institute of Advanced Industrial Science and ...;Computing and Communications Center, Kyushu University, Fukuoka, Japan;Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan and Computational Science Research Division, National Institute of Advanced Industrial Science and ...;Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan and Computational Science Research Division, National Institute of Advanced Industrial Science and ...
Venue:
PARA'06 Proceedings of the 8th international conference on Applied parallel computing: state of the art in scientific computing
Year:
2006

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Abstract

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.