Accelerating Quantum Chemistry with Vectorized and Batched Integrals
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Registration Categories
Computational Physics
Scientific Computing
TimeWednesday, November 14th2pm - 2:30pm
DescriptionThis paper presents the first quantum chemistry calculations using a recently developed vectorized library for computing electron repulsion integrals. To lengthen the SIMD loop and thus improve SIMD utilization, the approach used in this paper is to batch together the computation of multiple integrals that have the same code path. The standard approach is to compute integrals one at a time, and thus a batching procedure had to be developed. This paper shows proof-of-concept and demonstrates the performance gains possible when the batched approach is used. Batching also enables certain optimizations when the integrals are used to compute the Fock matrix. We further describe several other optimizations that were needed to obtain up to a 270% speedup over the no batching version of the code, making a compelling case for adopting the presented techniques in quantum chemistry software.
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