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強相関電子系における超大規模固有値問題 -地球シミュレータ上でのベクトル並列計算

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  • キョウ ソウカン デンシケイ ニ オケル チョウダイキボ コユウチ モンダイ チキュウ シミュレータ ジョウ デ ノ ベクトル ヘイレツ ケイサン
  • Parallel Computation of Large - scale Eigenvalue Problems of Strongly Correlated Electrons on the Earth Simulator

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We propose a parallelization technique for solving huge size matrices encountered in calculating electronic structures of strongly correlated electron systems. By utilizing a specific character that these matrices are generally represented by direct product in the Hamiltonian matrix for the strongly correlated electron systems, we develop the technique effective in vector-parallel architecture as the Earth Simulator. Consequently, we obtain both the smallest eigenvalue and the eigenvector of a matrix with about 18 billion-dimension for 24-site problem of “d-p model” on the Earth Simulator. Moreover, it is confirmed that the execution and communication loads of the parallel calculation are almost equally distributed to each node.


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