P37: PaSTRI: A Novel Data Compression Algorithm for
Two-Electron Integrals in Quantum Chemistry
SessionPoster Reception
Event Type
ACM Student Research Competition
Poster
Reception
TimeTuesday, November 14th5:15pm -
7pm
LocationFour Seasons Ballroom
DescriptionIntegral computations for two-electron repulsion
energies are very frequently used applications in
quantum chemistry. Computational complexity, energy
consumption and the size of the output data generated by
these computations scales with O(N4), where N is the
number of atoms simulated. Typically, the same integrals
are calculated multiple times. Storing these values and
reusing them requires impractical amounts of storage
space; whereas recalculating them requires a lot of
computations. We propose PaSTRI (Pattern Scaling for
Two-electron Repulsion Integrals), a fast novel
compression algorithm which makes it possible to
calculate these integrals only once, store them, and
reuse them at much smaller computational cost then
recalculation. PaSTRI is “lossy” compared to floating
point numbers, but still maintains the precision level
required by the integral computations. PaSTRI is an
extension to SZ compressor package as a part of ECP-EZ.
PaSTRI achieves 17.5:1 compression ratio whereas vanilla
SZ achieves 8.0:1 and ZFP achieves 7.1:1.
