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Balancing the Block Davidson-Liu Algorithm
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DOI：10.1021/acs.jctc.6b00459.png)
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Abstract
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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 similar to 2x on systems with up to 1500 atoms, with negligible loss in accuracy.
Keywords:
DENSITY-FUNCTIONAL THEORY
GRAPHICAL PROCESSING UNITS
EIGENVALUE PROBLEMS
INTEGRAL EVALUATION
QUANTUM-CHEMISTRY
EXCITED-STATES
MATRICES
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5.5
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