Quantum Chemistry in Dataflow: Density-Fitting MP2

Bridgette Cooper

doi:10.1021/acs.jctc.7b00649

2017-10-20

DOI：10.1021/acs.jctc.7b00649

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摘要

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.

Keyword:

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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期刊

Journal of Chemical Theory and Computation

IF:

5.5

论文数:

1.1W

被引数:

5.4W

机构

Cardiff University

学者数:

2.7W

论文数: 2.5W

被引数: 3.5W

Imperial College London

学者数:

8.3W

论文数: 7.3W

被引数: 11.1W

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