Speaker
Rosal Sandberg
Description
A new algorithm for the evaluation of two-electron repulsion
integrals optimized for high contraction degrees is derived.
Both the segmented and general contraction versions of the
algorithm show significant theoretical performance gains
over the asymptotically fastest algorithms published in the
literature so far. A preliminary implementation of the
algorithm shows good agreement with the theoretical
results and demonstrates substantial average speed-ups in
the evaluation of two-electron repulsion integrals over
commonly used basis sets with varying degrees of
contraction with respect to a mature, highly optimized
quantum chemical code.
