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physics.chem-ph2026
Low-rank compression of two-electron reduced density matrices
Kemal Atalar, Hugh G. A. Burton, Andreas Grüneis +1
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workf…
physics.chem-ph2024
Coupled-cluster theory for the ground state and for excitations
Andreas Grüneis, Evgeny Moerman, Matthias Scheffler +2
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to exte…