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physics.chem-ph2026
A Diagrammatic Route to Multi-Reference GW for Strongly Correlated Molecules
Yuqi Wang, Wei-Hai Fang, Zhendong Li
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it can fail qualitatively in strongly correlated systems where…
physics.chem-ph2026
Spin-adapted neural network backflow for symmetry-preserving simulations of strongly correlated electrons
Yunzhi Li, Zibo Wu, Bohan Zhang +2
Strongly correlated molecules often contain dense manifolds of low-lying spin states, making total-spin symmetry essential for predictive electronic-structure theory. Neural-networ…
physics.chem-ph2026★ 1 cited
Classical computational simulation of the FeMo-cofactor model to chemical accuracy and its implications
Huanchen Zhai, Chenghan Li, Xing Zhang +3
We use classical computational methods to estimate the ground-state energy to chemical accuracy in a model of the FeMo-cofactor of nitrogenase which is widely studied as a target o…