Quantum simulation of the electronic structure of diatomic molecules

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Abstract
The domain Green’s function Monte Carlo (GFMC) method with the fixed‐node approximation is used to calculate the binding energies and correlation energies of most of the first row diatomic molecules. Our results show that the many‐electron correlations are significant and that GFMC corrections to Hartree–Fock wave functions produce 80% to 90% of the correlation energy. Our GFMC calculations have an accuracy comparable to or better than standard methods in quantum chemistry.