Third-order Algebraic Diagrammatic Construction Renormalized by Particle-Particle Ladders

The algebraic diagrammatic construction (ADC) of the electronic self-energy is based on Moller-Plesset perturbation theory. Its vertices contain bare energy denominators that do not capture renormalization of Hartree-Fock excitations through excited-state correlations. As we show here, Epstein-Nesbet (EN) partitioning of the electronic Hamiltonian overcomes this deficiency at zero extra cost by introducing dressed denominators that resum to infinite order the diagonal elements of ladder diagrams described by the pair propagator in the particle-particle $T$-matrix approximation. Third-order ADC with EN-dressed denominators leads to an almost fourfold increase in accuracy compared to standard ADC(3) on a challenging benchmark set for IPs of closed-shell molecules, reaching an accuracy between EOM-CCSD and EOM-CCSDT. For open-shell systems, the gains in accuracy are more modest, but standard ADC is nevertheless outperformed.

Source: arXiv:2608.28424v1 - http://arxiv.org/abs/2608.28424v1 PDF: https://arxiv.org/pdf/2608.28424v1 Original Link: http://arxiv.org/abs/2608.28424v1