1 citations · 1 across the 3 of their papers we have counts for
4 papers
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…
Clifford disentanglers for entanglement reduction in molecular electronic structure simulations
Longfei Chang, Zibo Wu, Yunzhi Li +5
Entanglement is a key bottleneck limiting the efficiency of tensor-network and quantum simulations of molecular electronic structures. Here, we systematically assess and extend Cli…
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…
Multi-reference GW approximation 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 fundamentally breaks down in strongly correlated systems wh…