An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions

作者：Sandberg Jaime Axel Rosal^*; Rinkevicius Zilvinas

来源：Journal of Chemical Physics, 2012, 137(23): 234105.

DOI：10.1063/1.4769730

• chemistry computing
• electric potential
• integration
• numerical analysis
• potential energy functions
• quantum chemistry

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 speedups 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.

• 出版日期2012-12-21