arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2005.10680math.NAcs.NAphysics.comp-ph
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具有差错控制的密度矩阵稀疏近似矩阵-矩阵乘法

Sparse approximate matrix-matrix multiplication for density matrix purification with error control

Anton G. Artemov, Emanuel H. Rubensson

摘要:

提出了一种稀疏近似矩阵-矩阵乘法的严格差错控制方法。该方法结合误差界和参数扫描来选择适当的门限值。采用Chunks和Tasks并行编程模型实现了差错控制和稀疏近似乘法。我们证明了该方法在并行线性标度电子结构计算中的性能,使用密度矩阵纯化与严格的差错控制。

英文摘要:

We propose a method for strict error control in sparse approximate matrix-matrix multiplication. The method combines an error bound and a parameter sweep to select an appropriate threshold value. The scheme for error control and the sparse approximate multiplication are implemented using the Chunks and Tasks parallel programming model. We demonstrate the performance of the method in parallel linear scaling electronic structure calculations using density matrix purification with rigorous error control.

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