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1. 1. New efficient integral algorithms for quantum chemistry

   Författare :Jaime Axel Rosal Sandberg; Zilvinas Rinkevicius; Hans Jørgen Aagaard Jensen; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : The contents of this thesis are centered in the developement of new efficient algorithms for molecular integral evaluation in quantum chemistry, as well as new design and implementation strategies for such algorithms aimed at maximizing their performance and the utilization of modern hardware.This thesis introduces the K4+MIRROR algorithm for 2-electron repulsion integrals, a new ERI integral scheme effective for both segmented and general contraction, which surpasses the performance of all previous ERI analytic algorithms published in the literature. LÄS MER