Fig. 2: Potential energy curves for C2 and N2.
From: Solving the many-electron Schrödinger equation with a transformer-based framework
Comparison of the energies obtained using QiankunNet and other traditional quantum chemistry approaches for a C2 and b N2, as a function of the nuclear separation with STO-3G basis set. QiankunNet outperforms all other approximation techniques. It agrees with full configuration interaction (FCI) results well even at structures where both coupled-cluster approaches (CCSD,CCSD(T)) failed due to the presence of strong correlations. FCI represents the exact solution within a given basis set. Source data for the results are provided as a Source Data file.
