TY - JOUR
T1 - Two-Electron Integrals over Gaussian Geminals
AU - Barca, Giuseppe M.J.
AU - Gill, Peter M.W.
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/10/11
Y1 - 2016/10/11
N2 - The evaluation of contracted two-electron integrals over a Gaussian geminal operator is pivotal to diverse quantum chemistry methods. In this article, using the unique factorization properties and the sparsity of these integrals, a novel, near-optimal computation algorithm is presented. Our method employs a combination of recently developed upper bounds, recurrence relations in the spirit of the Head-Gordon-Pople approach, and late- and early-contraction paths in the PRISM style. A detailed study of the FLOP (floating-point operations) cost reveals that the new algorithm is computationally much cheaper than any other previous scheme.
AB - The evaluation of contracted two-electron integrals over a Gaussian geminal operator is pivotal to diverse quantum chemistry methods. In this article, using the unique factorization properties and the sparsity of these integrals, a novel, near-optimal computation algorithm is presented. Our method employs a combination of recently developed upper bounds, recurrence relations in the spirit of the Head-Gordon-Pople approach, and late- and early-contraction paths in the PRISM style. A detailed study of the FLOP (floating-point operations) cost reveals that the new algorithm is computationally much cheaper than any other previous scheme.
UR - http://www.scopus.com/inward/record.url?scp=84991394302&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.6b00770
DO - 10.1021/acs.jctc.6b00770
M3 - Article
SN - 1549-9618
VL - 12
SP - 4915
EP - 4924
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 10
ER -