“Balancing” the Block Davidson–Liu Algorithm
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https://figshare.com/articles/dataset/_Balancing_the_Block_Davidson_Liu_Algorithm/3423169
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资源简介：
We describe a simple modification
(“balancing”) of
the block Davidson–Liu eigenvalue algorithm which allows the
norms of the Krylov search directions to decrease naturally as convergence
is approached. In the context of integral-direct configuration interaction
singles and time-dependent density functional theory, this provides
for efficient utilization of density-based screening. Tests within
the TeraChem GPGPU code exhibit speedups of ∼2×
on systems with up to 1500 atoms, with negligible loss in accuracy.
创建时间：
2016-07-06
