Basis-free neural-network geminal and Jastrow factors inside an AGP ansatz achieve sub-millihartree accuracy for H2 and rectangular H4 in VMC while exposing nodal errors at square H4 geometry.
85 86 87 88 89 90 [°] 2.020 2.018 2.016 2.014 2.012 2.010 Energy [Ha] NNAGP (45x45) + All-Body-NNJF (110x110) FermiNet FCI FIG
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Basis-free neural-network geminal and Jastrow factors for variational Monte Carlo
Basis-free neural-network geminal and Jastrow factors inside an AGP ansatz achieve sub-millihartree accuracy for H2 and rectangular H4 in VMC while exposing nodal errors at square H4 geometry.