Reducing the computational cost of correlated electronic structure methods is essential for extending their applicability to large molecular systems. In this work, we apply Canonical Polyadic Decomposition (CPD) to the electron repulsion integral (ERI) tensor within the Møller–Plesset second-order perturbation theory (MP2) framework, significantly lowering the memory requirements and the number of tensor contractions. By combining CPD with a density-fitting ansatz, we achieve a rank-reduced representation of ERIs that reduces computational scaling from O(N5)O(N5) to O(N3)O(N3) while maintaining chemical accuracy. This development provides an efficient and scalable strategy for correlated calculations and enables future integration with the Møller–Plesset Coupled-Cluster (MPCC) embedding framework.

About the speaker:
Talha Aziz is a PhD student at RPI, working in the field of quantum many-body theory and electronic structure methods. He is particularly interested in scalable implementations of correlated methods.