论文标题
稀疏的近似矩阵矩阵乘法，用于密度矩阵纯化具有误差控制
Sparse approximate matrix-matrix multiplication for density matrix purification with error control
论文作者
论文摘要
我们提出了一种在稀疏近似矩阵矩阵乘法中进行严格误差控制的方法。该方法结合了一个错误绑定和参数扫描以选择适当的阈值。使用块和任务并行编程模型实现了错误控制和稀疏近似乘法的方案。我们使用密度矩阵纯化和严格的误差控制，在平行线性缩放电子结构计算中证明了该方法的性能。
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.
