An expander-graph-transformer ansatz yields a linear-scaling non-local XC functional that recovers the H2 dissociation curve in the strongly correlated regime and gives promising results on planar H4.
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids.npj Computational Materials 2022 8:1, 8(1):183–, 8 2022
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An expander-graph-transformer ansatz yields a linear-scaling non-local XC functional that recovers the H2 dissociation curve in the strongly correlated regime and gives promising results on planar H4.