Slater-Condon rules are at the heart of any quantum chemistry method as they allow to simplify \(3N\)-dimensional integrals as sums of 3- or 6-dimensional integrals. In this paper, we propose an efficient implementation of those rules for determinant-driven calculations, where the excitation operators between the two determinants are not known. The proposed implementation takes advantage of the bit manipulation instructions on x86 architectures that were introduced in 2008 with the SSE4.2 instruction set, and the time to find which spin-orbitals are involved in the calculation of a matrix element doesn’t depend on the number of electrons of the system but only on the total number of spin-orbitals.

Please cite this paper as :
Scemama, A., & Giner, E. 2013, arXiv:1311.6244