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Quantum Chemistry in Dataflow: Density-Fitting MP2
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DOI：10.1021/acs.jctc.7b00649.png)
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Abstract
En 中文
We demonstrate the use of dataflow technology in the computation of the correlation energy in molecules at the Moller-Plesset perturbation theory (MP2) level. Specifically, we benchmark density fitting (DF)-MP2 for as many as 168 atoms (in valinomycin) and show that speed-ups between 3 and 3.8 times can be achieved when compared to the MOLPRO package run on a single CPU. Acceleration is achieved by offloading the matrix multiplications steps in DF-MP2 to Dataflow Engines (DFEs). We project that the acceleration factor could be as much as 24 with the next generation of DFEs.
Keywords:
PLESSET PERTURBATION-THEORY
ELECTRONIC-STRUCTURE CALCULATIONS
GRAPHICAL PROCESSING UNITS
AUXILIARY BASIS-SETS
GRADIENT EVALUATION
LINEAR ALGEBRA
ENERGY
RESOLUTION
RI-MP2
IMPLEMENTATION
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