REVIEW 2 cited by
An efficient implementation of Slater-Condon rules
Not yet reviewed by Pith; the record is open.
This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.
SPECIMEN: schema-true, not a live event
T0 review · schema-true
One-sentence machine reading of the paper's core claim.
pith:XXXXXXXX · record.json · timestamp
abstract
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 in order to identify very rapidly which integrals are involved in a matrix element expressed in the determinant basis set. This implementation takes advantage of the bit manipulation instructions on x86 architectures that were introduced in 2008 with the SSE4.2 instruction set. Finding which spin-orbitals are involved in the calculation of a matrix element doesn't depend on the number of electrons of the system.
Forward citations
Cited by 2 Pith papers
-
Radial excitations and their potential impact on Fermi $\beta$-decay rates
No-core shell model calculations for tritium show radial excitation contributions to the isospin-symmetry-breaking correction are negative and comparable to 10-20% of the diagonal contribution, suggesting shell-model ...
-
Large-scale Neural Network Quantum States for ab initio Quantum Chemistry Simulations on Fugaku
QChem-Trainer scales transformer-based neural network quantum state training to 1,536 Fugaku nodes with up to 8.41x speedup and 95.8% weak-scaling efficiency while matching FCI energies.
Discussion (0). Continue with ORCID to comment.