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physics.chem-ph2026
Connection between and Extended Coupled Cluster
Johannes Tölle, Marios-Petros Kitsaras, Andreas Irmler +2
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlati…
physics.chem-ph2024
Understanding Discrepancies of Wavefunction Theories for Large Molecules
Tobias Schäfer, Andreas Irmler, Alejandro Gallo +1
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role i…